return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which calculations are completed at B3LYP /aug-cc-pVTZ

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH Helium hydride 2ΣC∞v
16 HeH+ Helium hydride cation 1ΣC∞v
17 He2+ helium diatomic cation 2ΣuD∞h
18 Li Lithium atom 2SKh
19 Li- Lithium atom anion 1SKh
20 Li+ Lithium atom cation 1SKh
21 Na Sodium atom 2SKh
22 Na- Sodium atom anion 1SKh
23 Na+ Sodium atom cation 1SKh
24 LiH Lithium Hydride 1ΣC∞v
25 LiH- lithium hydride anion 2ΣC∞v
26 LiH+ lithium hydride cation 2ΣC∞v
27 NaH sodium hydride 1ΣC∞v
28 NaH- sodium hydride anion 2ΣC∞v
29 NaH+ sodium hydride cation 2ΣC∞v
30 CuH Copper monohydride 1ΣC∞v
31 Be Beryllium atom 1SKh
32 Be- Beryllium atom anion 2PKh
33 Be+ Beryllium atom cation 2SKh
34 Mg Magnesium atom 1SKh
35 Mg- Magnesium atom anion 2PKh
36 Mg+ Magnesium atom cation 2SKh
37 BeH beryllium monohydride 2ΣC∞v
38 BeH- berylium monohydride anion 1ΣC∞v
39 BeH+ beryllium monohydride cation 1ΣC∞v
40 MgH magnesium monohydride 2ΣC∞v
41 MgH- magnesium monohydride anion 1ΣC∞v
42 MgH+ magnesium monohydride cation 1ΣC∞v
43 TiH Titanium monohydride 4ΦC∞v
44 ZnH+ Zinc, protonated   
45 BeH2 beryllium dihydride 1ΣgD∞h
46 BeH2+ Beryllium dihydride cation 2ΣC∞v
47 BeH2+ Beryllium dihydride cation 2ΣuD∞h
48 BeH2+ Beryllium dihydride cation   
49 MgH2 magnesium dihydride 1ΣgD∞h
50 B Boron atom 2PKh
51 B Boron atom 4PKh
52 B- Boron atom anion 3PKh
53 B+ Boron atom cation 1SKh
54 Al Aluminum atom 2PKh
55 Al- Aluminum atom anion 3PKh
56 Al+ Aluminum atom cation 1SKh
57 Sc Scandium atom 2DKh
58 Sc+ Scandium cation 3DKh
59 Ga Gallium atom 2P 
60 Ga- Gallium atom anion 3POh
61 Ga+ Gallium atom cation 1S 
62 BH Boron monohydride 1ΣC∞v
63 BH Boron monohydride 3ΠC∞v
64 BH- boron monohydride anion 2ΠC∞v
65 BH- boron monohydride anion 4ΣC∞v
66 BH+ boron monohydride cation 2ΣC∞v
67 AlH aluminum monohydride 1ΣC∞v
68 AlH- aluminum monohydride anion 2ΠC∞v
69 AlH+ aluminum monohydride cation 2ΣC∞v
70 ScH Scandium monohydride 1ΣC∞v
71 ScH+ Scandium monohydride cation 2ΣC∞v
72 GaH Gallium monohydride 1ΣC∞v
73 GaH+ Gallium monohydride cation 2ΣC∞v
74 BH2 boron dihydride 2A1C2v
75 BH2- boron dihydride anion 3B1C2v
76 BH2- boron dihydride anion 1A1C2v
77 BH2+ Boron dihydride cation 1ΣgD∞h
78 AlH2 aluminum dihydride 2A1C2v
79 AlH2- aluminum dihydride anion 1A1C2v
80 AlH2+ aluminum dihydride cation 1ΣgD∞h
81 BH3 boron trihydride 1A1'D3h
82 BH3- boron trihydride anion 2A2"D3h
83 BH3+ boron trihydride cation 2E'D3h
84 BH3+ boron trihydride cation 2B2C2v
85 BH3+ boron trihydride cation  C2v
86 AlH3 aluminum trihydride 1A1'D3h
87 AlH3- aluminum trihydride anion 2A2"D3h
88 AlH3- aluminum trihydride anion  C3v
89 AlH3+ aluminum trihydride cation 2ED3h
90 AlH3+ aluminum trihydride cation 2A1C2v
91 ScH3 Scandium trihydride 1A1'D3h
92 ScH3 Scandium trihydride 1A1C3v
93 GaH3 Gallium trihydride 1A1'D3h
94 BH4 borohydride 2B2C2v
95 BH4- borohydride anion 1A1Td
96 AlH4- Aluminum tetrahydride anion 1A1Td
97 C Carbon atom 3P0Kh
98 C Carbon atom 3P1Kh
99 C- Carbon atom anion 4SKh
100 C- Carbon atom anion 2DKh
101 C+ Carbon atom cation 2PKh
102 Si Silicon atom 3PKh
103 Si Silicon atom 1SKh
104 Si- Silicon atom anion 4SKh
105 Si+ Silicon atom cation 2PKh
106 Ti Titanium atom 3FKh
107 Ge Germanium atom 3PKh
108 Ge- Germanium anion 4SKh
109 Ge+ Germanium cation 2PKh
110 CH Methylidyne 2Π1/2C∞v
111 CH Methylidyne 4Σ-C∞v
112 CH- methylidyne anion 3ΣC∞v
113 CH+ Methylidyne cation 1ΣC∞v
114 SiH Silylidyne 2ΠC∞v
115 SiH- silicon monohydride anion 3ΣC∞v
116 SiH+ silicon monohydride cation 1ΣC∞v
117 GeH germylidene 2ΠC∞v
118 GeH+ Germaniun monohyrdide cation 1ΣC∞v
119 CH2 Methylene 3B1C2v
120 CH2 Methylene 3ΣGD∞h
121 CH2 Methylene 1A1C2v
122 CH2- methylene anion 2B1C2v
123 CH2+ methylene cation 2A1C2v
124 CH2+ methylene cation 2ΠD∞h
125 SiH2 silicon dihydride 1A1C2v
126 SiH2 silicon dihydride 3B1C2v
127 SiH2- silicon dihydride anion 2B1C2v
128 SiH2+ silicon dihydride cation 2A1C2v
129 GeH2 germylene 1A1C2v
130 GeH2- germylene anion 2B1C2v
131 CH3 Methyl radical 2A1D3h
132 CH3- methyl anion 1A1C3v
133 CH3+ methyl cation 1A1'D3h
134 SiH3 Silyl radical 2A1C3v
135 SiH3- Silyl anion 1A1C3v
136 SiH3+ Silyl cation 1A1'D3h
137 GeH3 Germyl radical 2A1C3v
138 GeH3+ germyl cation 1A1'D3h
139 CD4 methane-d4 1A1Td
140 CH2D2 methane-d2 1A1C2v
141 CH3D methane-d 1A1C3v
142 CH4 Methane 1A1Td
143 CH4- Methane anion 2A1Td
144 CH4+ Methane cation 2B1C2v
145 CH4+ Methane cation 2T2Td
146 CH4+ Methane cation 2B2D2d
147 CHD3 methane-d3 1A1C3v
148 SiH2D2 silane-d2   
149 SiH4 Silane 1A1Td
150 SiH4+ Silane cation 2B1C2v
151 GeH4 Germane 1A1Td
152 SiH5+ Silane, protonated   
153 N Nitrogen atom 4SKh
154 N- Nitrogen atom anion 3SKh
155 N+ Nitrogen atom cation 3PKh
156 P Phosphorus atom 4SKh
157 P- Phosphorus atom anion 3PKh
158 P+ Phosphorus atom cation 3PKh
159 V Vanadium atom 4FKh
160 V+ Vanadium atom cation 5DKh
161 As Arsenic atomic 4SKh
162 As- Arsenic anion 3PKh
163 As+ Arsenic cation 3PKh
164 NH Imidogen 3Σ-C∞v
165 NH Imidogen 1Σ+C∞v
166 NH- Imidogen anion 2ΠC∞v
167 NH+ imidogen cation 2ΠC∞v
168 PH phosphorus monohydride 3Σ-C∞v
169 PH phosphorus monohydride 1ΔC∞v
170 PH- phosphorus monohydride anion 2ΠC∞v
171 PH+ phosphorus monohydride cation 2ΠC∞v
172 AsH Arsenic monohydride 3ΣC∞v
173 AsH Arsenic monohydride 1ΣC∞v
174 AsH+ Arsenic monohydride cation 2ΠC∞v
175 ND2 Amidogen-d2 2B1C2v
176 NH2 Amino radical 2B1C2v
177 NH2- amino anion 1A1C2v
178 NH2+ Amino cation 3B1C2v
179 NH2+ Amino cation 1A1C2v
180 PH2 Phosphino radical 2B1C2v
181 PH2- Phosphino anion 1A1C2v
182 PH2+ Phosphino cation 1A1C2v
183 AsH2 Arsenic dihydride 2A1C2v
184 AsH2+ Arsenic dihydride cation 1A1C2v
185 ND3 Ammonia-d3 1A1C3v
186 NH3 Ammonia 1A1C3v
187 NH3- Ammonia anion 2A1C3v
188 NH3+ ammonia cation 2A2"D3h
189 PH3 Phosphine 1A1C3v
190 PH3+ Phosphine cation 2A1C3v
191 AsH3 Arsine 1A1C3v
192 AsH3+ Arsine cation 2A1C3v
193 AsH4+ Arsonium   
194 NH4 Ammonium radical   
195 NH4+ ammonium cation 1A1Td
196 PH4 Phosphoranyl radical   
197 PH4+ phosphonium cation   
198 O Oxygen atom 3SKh
199 O- Oxygen atom anion 2PKh
200 O+ Oxygen atom cation 4SKh
201 S Sulfur atom 3PKh
202 S Sulfur atom   
203 S- Sulfur atom anion 2PKh
204 S+ Sulfur atom cation 4SKh
205 Se Selenium atom 3PKh
206 Se- Selenium atom anion 2PKh
207 Se+ Selenium atom cation 4SKh
208 DO Hydroxyl-d 2ΠC∞v
209 OH Hydroxyl radical 2ΠC∞v
210 OH- hydroxide anion 1ΣC∞v
211 OH+ hydoxyl cation 3ΣC∞v
212 OH+ hydoxyl cation 1ΣC∞v
213 DS Mercapto-d 2ΠC∞v
214 HS Mercapto radical 2ΠC∞v
215 HS- mercapto anion 1ΣC∞v
216 HS+ sulfur monohydride cation 3ΣC∞v
217 CrH Chromium hydride 6ΣC∞v
218 CrH+ Chromium hydride cation 5ΣC∞v
219 HSe Selenium monohydride 2ΠC∞v
220 HSe- selenium monohydride anion 1ΣC∞v
221 HSe+ selenium monohydride cation 3ΣC∞v
222 HSe+ selenium monohydride cation 1ΣC∞v
223 D2O Deuterium oxide 1A1C2v
224 H2O Water 1A1C2v
225 H2O- water anion 2A1C2v
226 H2O- water anion 2A'Cs
227 H2O+ water cation 2B1C2v
228 HDO Water-d1 1A1C2v
229 D2S Hydrogen sulfide-d2 1A1C2v
230 H2S Hydrogen sulfide 1A1C2v
231 H2S- Hydrogen sulfide anion 2A'Cs
232 H2S+ Hydrogen sulfide cation 2B1C2v
233 H2Se Hydrogen selenide 1A1C2v
234 H2Se+ Hydrogen selenide cation 2B1C2v
235 H3O+ hydronium cation 1A1C3v
236 H3S+ Sulfonium cation 1A1C3v
237 H3Se+ Hydrogen Selenide, protonated 1A1C3v
238 F Fluorine atom 2PKh
239 F- Fluorine atom anion 1SKh
240 F+ Fluorine atom cation 3SKh
241 F+ Fluorine atom cation 1DKh
242 Cl Chlorine atom 2PKh
243 Cl- Chlorine atom anion 1SKh
244 Cl+ Chlorine atom cation 3PKh
245 Cl+ Chlorine atom cation 1DKh
246 Br Bromine atom 2PKh
247 Br- Bromine atom anion 1SKh
248 Br+ Bromine atom cation 3PKh
249 DF Hydrofluoric acid-d 1ΣC∞v
250 HF Hydrogen fluoride 1ΣC∞v
251 HF- hydrogen fluoride anion 2ΣC∞v
252 HF+ hydrogen fluoride cation 2ΠC∞v
253 DCl Hydrochloric acid-d 1ΣC∞v
254 HCl Hydrogen chloride 1ΣC∞v
255 HCl- hydrogen chloride anion 2ΣC∞v
256 HCl+ hydrogen chloride cation 2ΠC∞v
257 HBr hydrogen bromide 1ΣC∞v
258 HBr- hydrogen bromide anion 2ΣC∞v
259 HBr+ hydrogen bromide cation 2ΠC∞v
260 H2F+ dihydrogen fluoride cation 1A1C2v
261 H2Cl+ dihydrogen monochloride cation 1A1C2v
262 H2Br+ protonated hydrogen bromide 2A1C2v
263 Ne Neon atom 1SKh
264 Ne Neon atom   
265 Ne- Neon atom anion 2SKh
266 Ne+ Neon atom cation 2PKh
267 Ar Argon atom 1SKh
268 Ar- Argon atom anion 2SKh
269 Ar+ Argon atom cation 2PKh
270 Kr Krypton atom 1SKh
271 Kr+ Krypton cation 2PKh
272 HeLi+ Helium Lithium cation   
273 NeH neon hydrogen 2ΣC∞v
274 NeH+ neon hydrogen cation 1ΣC∞v
275 ArH+ Argon hydride cation 1ΣC∞v
276 KrH+ Protonated Krypton 1ΣC∞v
277 H2Ar H2 Ar dimer 1ΣC∞v
278 Li2 Lithium diatomic 1ΣgD∞v
279 Li2- lithium diatomic anion 2ΣuD∞h
280 Li2+ lithium diatomic cation 2ΣgD∞h
281 NaLi lithium sodium 1ΣC∞v
282 NaLi- lithium sodium anion 2ΣC∞v
283 NaLi+ lithium sodium cation 2ΣC∞v
284 Na2 Sodium diatomic 1ΣgD∞h
285 Na2- sodium diatomic anion 2ΣuD∞h
286 Na2+ sodium diatomic cation 2ΣgD∞h
287 LiBe Lithium Beryllium 2ΣC∞v
288 LiMg Lithium magnesium 2ΣC∞v
289 NaBe Sodium Beryllium 2ΣC∞v
290 NaMg Sodium Magnesium 2ΣC∞v
291 Be2 Beryllium diatomic 1ΣgD∞h
292 Be2 Beryllium diatomic 3ΠgD∞h
293 Be2- Beryllium diatomic anion 2ΠuD∞h
294 Be2+ Beryllium diatomic cation 2ΣuD∞h
295 BeMg Beryllium Magnesium 1ΣC∞v
296 Mg2 Magnesium diatomic 1ΣgD∞h
297 Mg2- magnesium diatomic anion 2ΠUD∞h
298 Mg2+ magnesium diatomic cation 2ΣuD∞h
299 LiB Lithium boride 3ΠC∞v
300 LiAl Lithium Aluminum   
301 NaAl Sodium aluminum 1ΣC∞v
302 BeB Beryllium monoboride 2ΠC∞v
303 B2 Boron diatomic 3ΣgD∞h
304 B2 Boron diatomic 1ΣgD∞h
305 B2 Boron diatomic 5ΣuD∞h
306 B2- Boron diatomic anion 4ΣgD∞h
307 B2+ Boron diatomic cation 2ΠD∞h
308 BAl Boron Aluminum 3ΣC∞v
309 Al2 Aluminum diatomic 3ΣgD∞h
310 Al2 Aluminum diatomic 1ΣgD∞h
311 Al2- aluminum diatomic anion 4ΣgD∞h
312 Al2+ aluminum diatomic cation 2ΣgD∞h
313 BGa Boron Gallium 3ΣC∞v
314 AlGa Aluminum Gallium 3ΣC∞v
315 AlGa Aluminum Gallium 1ΣC∞v
316 Ga2 Gallium diatomic 3Piu 
317 HBBH Diborane(2) 3ΣGD∞h
318 LiBH4 Lithium borohydride 1A1C3v
319 B2H4 Diborane(4) D2d 1A1D2d
320 HBHHBH Diborane(4) C2V 1A1C2v
321 B2H6 Diborane 1AgD2h
322 B2H6+ Diborane cation   
323 B2H6+ Diborane cation   
324 Al2H6 dialane 1AGD2h
325 Ga2H6 digallane 1AGD2h
326 LiC Lithium Carbide 4ΣC∞v
327 BeC Beryllium Carbide 3Σ-C∞v
328 BeC Beryllium Carbide   
329 BC boron monocarbide 4Σ-C∞v
330 BC boron monocarbide 2ΠC∞v
331 BC- boron monocarbide anion 3ΠuC∞v
332 BC- boron monocarbide anion 1Σg+C∞v
333 BC+ boron monocarbide cation 3ΣC∞v
334 BC+ boron monocarbide cation 1ΣC∞v
335 AlC Aluminum carbide 4ΣC∞v
336 BSi Boron silicide 4ΣC∞v
337 BSi Boron silicide 2ΣC∞v
338 C2 Carbon diatomic 1Σg+D∞h
339 C2 Carbon diatomic 3ΠuD∞h
340 C2- carbon diatomic anion 2ΣgD∞h
341 C2+ carbon diatomic cation 4ΣgD∞h
342 C2+ carbon diatomic cation 2ΠD∞h
343 SiC silicon monocarbide 3ΣC∞v
344 SiC silicon monocarbide 1ΣC∞v
345 SiC- silicon monocarbide anion 2ΣgC∞v
346 SiC+ silicon monocarbide cation 2ΠC∞v
347 Si2 Silicon diatomic 3ΣgD∞h
348 Si2 Silicon diatomic 1ΣgD∞h
349 Si2- silcon diatomic anion 2ΣgD∞h
350 Si2+ silcon diatomic cation 2ΠD∞h
351 GeC Germanium monocarbide 1ΣC∞v
352 GeC Germanium monocarbide   
353 SiGe Silicon Germanium   
354 Ge2 Germanium diatomic 3ΣgD∞h
355 Ge2 Germanium diatomic 1ΣGD∞h
356 C2H Ethynyl radical 2ΣC∞v
357 C2H Ethynyl radical   
358 C2H- Ethynyl anion 1ΣC∞v
359 C2H+ Ethynyl cation 3ΠC∞v
360 C2H+ Ethynyl cation 1ΣC∞v
361 C2H2 Acetylene 1ΣgD∞h
362 C2H2+ acetylene cation 2ΠuD∞h
363 C2H2+ acetylene cation   
364 CCH2 vinylidene 1A1C2v
365 CCH2 vinylidene 3B2C2v
366 H2CC- vinylidene anion   
367 HCCH- acetylene anion   
368 HCCH- acetylene anion   
369 Si2H2 disilyne   
370 Si2H2 disilyne   
371 Si2H2 disilyne   
372 Si2H2 disilyne   
373 CH3Li methyl lithium 1A1C3v
374 CH2BH methyleneborane 1A1C2v
375 C2H3 vinyl 2A'Cs
376 C2H3- vinyl anion 1A'Cs
377 C2H3+ vinyl cation 1A1C2V bridging H
378 C2H3+ vinyl cation 1A1C2V HCCH2
379 C2H4 Ethylene 1AgD2h
380 C2H4- Ethylene anion 2B2gD2h
381 C2H4- Ethylene anion 2AgC2h
382 C2H4+ Ethylene cation 2B3uD2h
383 C2H4+ Ethylene cation 2B3D2
384 CH3CH methylmethylene 3A"Cs
385 CH2SiH2 silaethylene 1A1C2v
386 Si2H4 Disilene   
387 Si2H4 Disilene   
388 Si2H4 Disilene   
389 CH3BH2 methylborane 1A'Cs
390 C2H5 Ethyl radical 2A'Cs
391 C2H5- Ethyl anion 1A'Cs
392 C2H5+ Ethyl cation 1A1C2v
393 C2H6 Ethane 1A1gD3d
394 C2H6 Ethane 1A1'D3h
395 C2H6+ ethane cation 2BgC2h
396 C2H6+ ethane cation 2AgCi
397 CH3SiH3 methyl silane 1A1C3
398 Si2H6 disilane 1EuD3d
399 GeH3CH3 methyl germane 1A1C3v
400 C2H7+ Ethane, protonated 1AC2
401 LiN Lithium Nitride 3ΣC∞v
402 LiN Lithium Nitride 1ΣC∞v
403 LiN+ Lithium Nitride cation 4ΣC∞v
404 LiP Lithium monophosphide   
405 LiP Lithium monophosphide   
406 BeN Beryllium mononitride 4ΣC∞v
407 BeN Beryllium mononitride 2ΠC∞v
408 BeN- Beryllium mononitride anion 1ΣC∞v
409 BeN+ Beryllium mononitride cation 3ΣC∞v
410 BeN+ Beryllium mononitride cation 1ΣC∞v
411 MgN Magnesium Nitride   
412 MgN Magnesium Nitride   
413 BN- boron nitride anion 2ΣC∞v
414 AlN- aluminum mononitride anion 2ΣC∞v
415 AlN+ aluminum mononitride cation 2ΠC∞v
416 BP Boron monophosphide 3ΠC∞v
417 BP Boron monophosphide 1ΣC∞v
418 AlP Aluminum monophosphide 3ΣC∞v
419 AlP Aluminum monophosphide 3ΠC∞v
420 AlP Aluminum monophosphide 1ΣC∞v
421 GaN Gallium mononitride 3ΠC∞v
422 GaN Gallium mononitride 1ΣC∞v
423 GaP Gallium monophosphide 3ΣC∞v
424 GaP Gallium monophosphide 1ΣC∞v
425 GaAs Gallium arsenide 3Π 
426 GaAs Gallium arsenide 1Σ 
427 BN boron nitride 3ΠC∞v
428 BN boron nitride 1ΣC∞v
429 BN+ boron nitride cation 2ΠC∞v
430 AlN Aluminum nitride 3ΠiC∞v
431 AlN Aluminum nitride 1ΣC∞v
432 CN Cyano radical 2ΣC∞v
433 CN- cyanide anion 1ΣC∞v
434 CN+ Cyano cation 1ΣC∞v
435 CP Carbon monophosphide 2ΣC∞v
436 CP- carbon monophosphide anion 1ΣC∞v
437 CP+ carbon monophosphide cation 3ΣC∞v
438 CP+ carbon monophosphide cation 1ΣC∞v
439 SiN Silicon nitride 2ΣC∞v
440 SiN- silicon mononitride anion 1ΣC∞v
441 SiN+ silicon mononitride cation 3ΠC∞v
442 SiP Silicon monophosphide 2ΠC∞v
443 SiP- Silicon monophosphide anion 1ΣC∞v
444 SiP+ Silicon monophosphide cation 3ΣC∞v
445 SiP+ Silicon monophosphide cation 1ΣC∞v
446 N2 Nitrogen diatomic 1ΣgD∞h
447 N2 Nitrogen diatomic   
448 N2- nitrogen diatomic anion 2ΠgD∞h
449 N2+ diatomic nitrogen cation 2ΣgD∞h
450 PN Phosphorus mononitride 1ΣC∞v
451 PN- phosphorus nitride anion 2ΠC∞v
452 PN+ phosphorus nitride cation 2ΠC∞v
453 P2 Phosphorus diatomic 1ΣgD∞h
454 P2- phosphorus diatomic anion 2ΠgD∞h
455 P2+ phosphorus diatomic cation 2ΠUD∞h
456 AsN Arsenic mononitride 1ΣC∞v
457 AsP Arsenic monophosphide 1ΣC∞v
458 As2 Arsenic diatomic 1ΣgD∞h
459 HNB hydrogen nitrogen boron 2ΣC∞v
460 HNC hydrogen isocyanide 1ΣC∞v
461 HCN Hydrogen cyanide 1ΣC∞v
462 HCN- Hydrogen cyanide anion 2A'Cs
463 HCN+ hydrogen cyanide cation 2ΠC∞v
464 HNC+ hydrogen isocyanide cation   
465 HCP Phosphaethyne 1ΣC∞v
466 HCP+ Phosphaethyne cation   
467 NNH Dinitrogen monohydride 2A'Cs
468 NNH+ Dinitrogen monohydride cation 1ΣC∞v
469 HPO Hydrogen phosphorus oxide 1A'Cs
470 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
471 LiNH2 lithium amide   
472 HBNH Boranimine 1ΣC∞v
473 CNH2 Aminomethylidyne radical 2B2C2v
474 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
475 H2CN Dihydrogen cyanide radical 2B2C2v
476 H2CN+ hydrocyanonium cation 1A1C2v
477 HCNH methyleneazane 2A'CS cis
478 HCNH methyleneazane 2A'CS trans
479 HCNH+ N-protonated HCN 1ΣC∞v
480 H2NN Isodiazene   
481 N2H2 (E)-diazene 1AgC2h
482 N2H2 (Z)-Diazene 1A1C2v
483 N2H2+ trans-diazene cation 2AGC2h
484 CH2NH Methanimine 1A'Cs
485 CH2NH+ Methanimine cation   
486 CHNH2 aminomethylene   
487 CHNH2+ Aminocarbene cation   
488 CH2PH Phosphaethene 1A'Cs
489 BH2NH2 Boranamine   
490 CH2NH2+ methyleneamine cation 1A1C2v
491 N2H4 Hydrazine 1AC2
492 N2H4+ hydrazine cation 2AGC2h
493 P2H4 Diphosphine 1AC2
494 CH3NH2 methyl amine 1A'Cs
495 CH3NH2+ methyl amine cation 2A'Cs
496 CH3PH2 Methyl phosphine 1A'Cs
497 SiH3NH2 Silane, amino   
498 N2H5+ protonated hydrazine 1A'Cs
499 BH3PH3 borane phosphine   
500 BH3NH3 borane ammonia 1A1C3v
501 CH3NH3 methyl ammonium radical 2A1C3v
502 CH3NH3+ protonated methylamine 1A1C3v
503 CH3PH3+ methyl phosphine, protonated 1A1C3v
504 NH3NH3 Ammonia Dimer 1AgC2h
505 NH3NH3 Ammonia Dimer 1A'Cs
506 N2H7+ ammonia ammonium dimer   
507 LiO lithium oxide 2ΣC∞v
508 LiO- lithium oxide anion 1ΣC∞v
509 LiO- lithium oxide anion 3ΣC∞v
510 LiO+ lithium oxide cation 3ΣC∞v
511 LiO+ lithium oxide cation 1ΣC∞v
512 LiS Lithium monosulfide 2ΠC∞v
513 LiS+ Lithium sulfide cation 3ΣC∞v
514 NaO sodium monoxide 2ΣC∞v
515 NaO- sodium oxide anion 1ΣC∞v
516 NaO+ sodium oxide cation 3ΣC∞v
517 NaS Sodium sulfide 2ΠC∞v
518 LiSe Lithium monoselenide   
519 BeO beryllium oxide 1ΣC∞v
520 BeO- Beryllium monoxide anion 2ΣC∞v
521 BeO+ Beryllium monoxide cation 2ΠC∞v
522 BeS beryllium sulfide 1ΣC∞v
523 MgO magnesium oxide 1Σ+C∞v
524 MgO- magnesium oxide anion 2ΣC∞v
525 MgO+ magnesium oxide cation 2ΠC∞v
526 MgS magnesium sulfide 1ΣC∞v
527 MgS- magnesium sulfide anion 2ΣC∞v
528 MgS+ magnesium sulfide cation 2ΠC∞v
529 ZnO zinc monoxide 1ΣC∞v
530 ZnS Zinc sulfide 1Σ+C∞v
531 BeS- Beryllium monosulfide anion 2ΣC∞v
532 BeS+ Beryllium monosulfide cation 2ΠC∞v
533 BO boron monoxide 2ΣC∞v
534 BO- boron monoxide anion 1ΣC∞v
535 AlO Aluminum monoxide 2ΣC∞v
536 AlO- Aluminum monoxide anion 1ΣC∞v
537 AlO+ aluminum monoxide cation 1ΣC∞v
538 BS boron sulfide 2ΣC∞v
539 BS- boron monosulfide anion 1ΣC∞v
540 BS+ boron monosulfide cation 1ΣC∞v
541 AlS Aluminum sulfide 2ΣC∞v
542 AlS- aluminum monosulfide anion 1ΣC∞v
543 AlS+ aluminum monosulfide cation 1ΣC∞v
544 ScO Scandium monoxide 2ΣC∞v
545 GaO Gallium monoxide 2ΣC∞v
546 GaS Gallium monosulfide   
547 BO+ boron monoxide cation 1ΣC∞v
548 CO Carbon monoxide 1ΣC∞v
549 CO Carbon monoxide 3ΠC∞v
550 CO- carbon monoxide anion 2ΠC∞v
551 CO+ carbon monoxide cation 2ΣC∞v
552 CS carbon monosulfide 1ΣC∞v
553 CS- carbon monosulfide anion 2ΠC∞v
554 CS+ carbon monosulfide cation 2ΣC∞v
555 SiO Silicon monoxide 1ΣC∞v
556 SiO- silicon monoxide anion 2ΠC∞v
557 SiO+ silicon monoxide cation 2ΣC∞v
558 SiS silicon monosulfide 1ΣC∞v
559 SiS- silicon monosulfide anion 2ΠC∞v
560 SiS+ silicon monosulfide cation 2ΣC∞v
561 TiO Titanium monoxide 3ΔC∞v
562 CSe Carbon monoselenide 1ΣC∞v
563 CSe- Carbon monoselenide anion 2ΠC∞v
564 CSe+ Carbon monoselenide cation 2ΣC∞v
565 GeO Germanium monoxide 1ΣC∞v
566 GeO+ Germanium monoxide cation 2ΣC∞v
567 GeS Germanium monosulfide 1ΣC∞v
568 SiSe Silicon Monoselenide   
569 SiSe+ Silicon Monoselenide cation   
570 GeSe Germanium monoselenide   
571 NO Nitric oxide 2ΠC∞v
572 NO- nitric oxide anion 3ΣC∞v
573 NO- nitric oxide anion 1ΔC∞v
574 NO+ nitric oxide cation 1ΣC∞v
575 NS Mononitrogen monosulfide 2ΠC∞v
576 NS- nitrogen sulfide anion 3ΣC∞v
577 NS- nitrogen sulfide anion 1ΣC∞v
578 NS+ nitrogen sulfide cation 1ΣC∞v
579 PO Phosphorus monoxide 2ΠC∞v
580 PO- phosphorus monoxide anion 3ΣC∞v
581 PO+ phosphorus monoxide cation 1ΣC∞v
582 PS phosphorus sulfide 2ΣC∞v
583 PS- phosphorus monosulfide anion 3ΣC∞v
584 PS- phosphorus monosulfide anion 1ΣC∞v
585 PS+ phosphorus monosulfide cation 1ΣC∞v
586 VO Vanadium monoxide 4Σ- 
587 AsO Arsenic monoxide 2ΠC∞v
588 NSe Nitrogen monoselenide 2ΠC∞v
589 AsS Arsenic monosulfide 2ΠC∞v
590 PSe Phosphorus monoselenide 2ΠC∞v
591 AsSe Arsenic monoselenide 2ΠC∞v
592 O2 Oxygen diatomic 3ΣgD∞h
593 O2 Oxygen diatomic 1ΔgD∞h
594 O2- oxygen diatomic anion 2ΠD∞h
595 O2-- dioxygen dianion   
596 O2+ diatomic oxygen cation 2ΠgD∞h
597 SO Sulfur monoxide 3ΣC∞v
598 SO Sulfur monoxide 1ΣC∞v
599 SO- sulfur monoxide anion 2ΠC∞v
600 SO+ sulfur monoxide cation 2ΠC∞v
601 S2 Sulfur diatomic 3ΣgD∞h
602 S2 Sulfur diatomic 1ΣD∞h
603 S2- sulfur diatomic anion 2ΠD∞h
604 S2+ sulfur diatomic cation 2ΠD∞h
605 SeO Selenium monoxide 3ΣC∞v
606 SeO Selenium monoxide 1?C∞v
607 SeO- selenium monoxide anion 2ΠC∞v
608 SeO+ selenium monoxide cation 2ΠC∞v
609 SeS Selenium monosulfide 3ΣC∞v
610 SeS- selenium monosulfide anion 2ΠC∞v
611 SeS+ selenium monosulfide cation 2ΠC∞v
612 Se2 Selenium diatomic 3ΣgD∞h
613 Se2 Selenium diatomic 1Σg+D∞h
614 Se2- selenium diatomic anion 2ΠD∞h
615 Se2+ selenium diatomic cation 2ΠgD∞h
616 LiOH lithium hydroxide 1ΣC∞v
617 NaOH sodium hydroxide 1ΣC∞v
618 BeOH beryllium monohydroxide 2A'Cs
619 BeOH beryllium monohydroxide 2ΣC∞v
620 MgOH magnesium hydroxide 2A'Cs
621 HBO Boron hydride oxide 1ΣC∞v
622 HBS hydrogen boron sulfide 1ΣC∞v
623 COH Hydroxymethylidyne   
624 COH+ Carbon Monoxide, protonated 1ΣC∞v
625 HCO Formyl radical 2A'Cs
626 HCO- formyl anion 1A'Cs
627 HCO+ Formyl cation 1ΣC∞v
628 HCS Thioformyl radical 2A'Cs
629 HCS- Thioformyl anion 1A'Cs
630 HCS+ Thioformyl cation 1ΣC∞v
631 HNO Nitrosyl hydride 1A'Cs
632 HNO- Nitrosyl hydride anion 2A"Cs
633 HNO+ Nitrosyl hydride cation 2A'Cs
634 NOH Hydroxyimidogen 3A"Cs
635 NOH+ O-protonated nitric oxide 2A'Cs
636 HNS Sulfur imide 1A'Cs
637 HNS- Sulfur imide anion 2ACs
638 HO2 Hydroperoxy radical 2A"Cs
639 HO2- Hydroperoxy anion 1A'Cs
640 HO2+ Hydroperoxy cation 3A"Cs
641 HO2+ Hydroperoxy cation 1A'Cs
642 HSO+ Sulfur Monoxide, S-protonated   
643 SOH Sulfur Hydroxide   
644 SOH+ Sulfur Monoxide, protonated   
645 HS2 Thiosulfeno radical 2A"Cs
646 H2CO Formaldehyde 1A1C2v
647 H2CO- formaldehyde anion 2A'Cs
648 H2CO- formaldehyde anion   
649 H2CO+ formaldehyde cation 2B2C2v
650 HOCH hydroxycarbene 1A'CS trans
651 HOCH hydroxycarbene 1A'CS cis
652 H2CS Thioformaldehyde 1A1C2v
653 H2CS- thioformaldehyde anion   
654 H2CS- thioformaldehyde anion   
655 H2CS+ thioformaldehyde cation 2B2C2v
656 H2CSe Selenoformaldehyde   
657 H2NO nitroxide 2B1C2v
658 H2NO nitroxide 2A'Cs
659 H2O2 Hydrogen peroxide 1AC2
660 H2O2 Hydrogen peroxide 1AgC2h
661 H2O2+ Hydrogen peroxide cation 2BgC2h
662 H2O2+ Hydrogen peroxide cation 2A1C2v
663 H2OO water oxide   
664 HOSH hydrogen thioperoxide   
665 H2S2 Disulfane 1AC2
666 H2S2+ hydrogen disulfide cation 2BgC2h
667 H2Se2 hydrogen diselenide   
668 CH2OH Hydroxymethyl radical 2AC1
669 CH2OH+ hydroxymethyl cation 1A'Cs
670 CH3O Methoxy radical 2A'C1
671 CH3O- methoxy anion 1A1C3v
672 CH3O+ Methoxy cation 3A1C3v
673 CH3S thiomethoxy 2A'C3v
674 H2CSH+ Thioformaldehyde, protonated 1A'Cs
675 NH2OH hydroxylamine 1A'Cs
676 NH2OH+ Hydroxylamine cation   
677 NH3O Ammonia Oxide 1A1C3v
678 H2POH Phosphinous acid 1A1'CS trans
679 H2POH Phosphinous acid 1A1'CS cis
680 H3PO Phosphine oxide 1A1C3v
681 NH2SH Thiohydroxylamine   
682 NH2SH Thiohydroxylamine   
683 NH3S sulfidoazane   
684 H3O2+ hydrogen peroxide, protonated 1A'Cs
685 CH3OH Methyl alcohol 1A'Cs
686 CH3OH- Methyl alcohol anion 2A'Cs
687 CH3OH- Methyl alcohol anion 2A'CS eclipsed
688 CH3OH+ Methyl alcohol cation 2A"Cs
689 CH3OH+ Methyl alcohol cation 2AC1
690 CH3SH Methanethiol 1A'Cs
691 CH3SH+ Methanethiol cation 2A"Cs
692 SiH3OH silanol   
693 CH3SeH Methane selenol 1A'Cs
694 NH2OH2+ protonated hydroxylamine   
695 NH3OH+ N-protonated hydroxylamine   
696 H2OH2O water dimer 1A'Cs
697 CH3OH2+ Methanol, protonated 1A'Cs
698 CH3SH2+ protonated methylsulfide 1A'Cs
699 H2ONH3 Water Ammonia Dimer 1A'C1
700 LiF lithium fluoride 1ΣC∞v
701 LiCl lithium chloride 1ΣC∞v
702 LiCl- lithium chloride anion 2ΣC∞v
703 LiCl+ lithium chloride cation 2ΠC∞v
704 NaF sodium fluoride 1ΣC∞v
705 NaF- sodium fluoride anion 2ΣC∞v
706 NaF+ sodium fluoride cation 2ΣC∞v
707 NaCl Sodium Chloride 1ΣC∞v
708 NaCl- sodium chloride anion 2ΣC∞v
709 NaCl+ sodium chloride cation 2ΠC∞v
710 LiBr Lithium Bromide 1ΣC∞v
711 LiBr- lithium bromide anion 2ΣC∞v
712 LiBr+ lithium bromide cation 2ΠC∞v
713 NaBr Sodium Bromide 1ΣC∞v
714 NaBr- sodium bromide anion 2ΣC∞v
715 NaBr+ sodium bromide cation 2ΠC∞v
716 LiF- lithium fluoride anion 2ΣC∞v
717 LiF+ lithium fluoride cation 2ΠC∞v
718 BeF Beryllium monofluoride 2ΣC∞v
719 BeF- Beryllium monofluoride anion 1ΣC∞v
720 BeF+ Beryllium monofluoride cation 1ΣC∞v
721 BeCl beryllium monochloride 2ΣC∞v
722 MgF Magnesium monofluoride 2ΣC∞v
723 MgF- magnesium fluoride anion 1ΣC∞v
724 MgF+ magnesium fluoride cation 1ΣC∞v
725 MgCl magnesium monochloride 2ΣC∞v
726 MgCl- magnesium monochloride anion 1ΣC∞v
727 MgCl+ magnesium monochloride cation 1ΣC∞v
728 TiCl Titanium Monochloride 4ΣC∞v
729 ZnF Zinc monofluoride 2ΣC∞v
730 BeCl- beryllium monochloride anion 1ΣC∞v
731 BeCl+ beryllium monochloride cation 1ΣC∞v
732 BF Boron monofluoride 1ΣC∞v
733 BF- Boron monofluoride anion 2ΠC∞v
734 BF+ Boron monofluoride cation 2ΣC∞v
735 AlF Aluminum monofluoride 1Σ+C∞v
736 AlF- Aluminum monofluoride anion 2ΠC∞v
737 AlF+ Aluminum monofluoride cation 2ΣC∞v
738 BCl boron monochloride 1ΣC∞v
739 BCl- boron monochloride anion 2ΠC∞v
740 BCl+ boron monochloride cation 2ΣC∞v
741 AlCl Aluminum monochloride 1ΣC∞v
742 AlCl- aluminum monochloride anion 2ΠC∞v
743 AlCl+ aluminum monochloride cation 2ΣC∞v
744 ScF Scandium monofluoride 1ΣC∞v
745 BBr Boron monobromide 1ΣC∞v
746 GaF Gallium monofluoride 1ΣC∞v
747 GaF+ Gallium monofluoride cation 2ΣC∞v
748 AlBr Aluminum monobromide   
749 GaCl Gallium monochloride 1ΣGC∞v
750 GaCl+ Gallium monochloride cation 2ΣC∞v
751 GaBr Gallium monobromide   
752 CF Fluoromethylidyne 2ΠC∞v
753 CF- carbon monofluoride anion 1ΣC∞v
754 CF+ carbon monofluoride cation 1ΣC∞v
755 CCl carbon monochloride 2ΠC∞v
756 CCl- carbon monochloride anion 3ΣC∞v
757 CCl+ carbon monochloride cation 1ΣC∞v
758 SiF silicon monofluoride 2ΠC∞v
759 SiF- silicon monofluoride anion 3ΣC∞v
760 SiF+ silicon monofluoride cation 1ΣC∞v
761 SiCl Clorosilylidyne 2ΠC∞v
762 SiCl- silicon monochloride anion 3ΣC∞v
763 SiCl+ silicon monochloride cation 1ΣC∞v
764 CBr Carbon monobromide 2ΠC∞v
765 GeF Germanium monofluoride 2ΠC∞v
766 GeF+ Germanium monofluoride cation 1ΣC∞v
767 GeCl Germanium monochloride 2ΠC∞v
768 GeCl+ Germanium monochloride cation   
769 SiBr Silicon monobromide 2ΠC∞v
770 SiBr+ Silicon monobromide cation   
771 NF nitrogen fluoride 3ΣC∞v
772 NF nitrogen fluoride 1ΣC∞v
773 NF- nitrogen monofluorine anion 2ΠC∞v
774 NF+ nitrogen monofluoirde cation 2ΠC∞v
775 NCl nitrogen monochloride 3ΣC∞v
776 NCl nitrogen monochloride 1ΣC∞v
777 NCl- nitrogen monochloride anion 2ΠC∞v
778 NCl+ nitrogen monochloride cation 2ΠC∞v
779 PF phosphorus monofluoride 3ΣC∞v
780 PF phosphorus monofluoride 1ΔC∞v
781 PF- phosphorus monofluoride anion 2ΠC∞v
782 PF+ phosphorus monofluoride cation 2ΠC∞v
783 PCl phosphorus chloride 3ΣC∞v
784 PCl phosphorus chloride 1ΣC∞v
785 PCl- phosphorus monochloride anion 2ΠC∞v
786 PCl+ phosphorus monochloride cation 2ΠC∞v
787 AsF Arsenic monofluoride 3ΣC∞v
788 AsF Arsenic monofluoride 1ΔC∞v
789 NBr nitrogen monobromide 3Σ-C∞v
790 AsCl Arsenic monochloride 3ΣC∞v
791 PBr Phosphorus monobromide   
792 FO Oxygen monofluoride 2ΠC∞v
793 FO- flourine oxide anion 1ΣC∞v
794 FO+ fluorine monoxide cation 3ΣC∞v
795 ClO Monochlorine monoxide 2ΠC∞v
796 ClO- chlorine monoxide anion 1ΣC∞v
797 ClO+ chlorine monoxide cation 3ΣC∞v
798 ClO+ chlorine monoxide cation 1ΣC∞v
799 SF Monosulfur monofluoride 2ΠC∞v
800 SF- sulfur monofluoride anion 1ΣC∞v
801 SF+ sulfur monofluoride cation 3ΣC∞v
802 SF+ sulfur monofluoride cation 1ΣC∞v
803 SCl sulfur monochloride 2ΠC∞v
804 SCl- sulfur monochloride anion 1ΣC∞v
805 SCl+ sulfur monochloride cation 3ΣgC∞v
806 SCl+ sulfur monochloride cation 1ΣC∞v
807 BrO Bromine monoxide 2ΠC∞v
808 BrO- Bromine monoxide anion 1ΣC∞v
809 BrO+ Bromine monoxide cation   
810 SeF Selenium monofluoride 2ΠC∞v
811 SBr Sulfur monobromide radical   
812 SBr+ Sulfur monobromide cation   
813 SeCl Selenium monochloride 2ΠC∞v
814 SeBr Selenium monobromide   
815 BrCl Bromine monochloride 1ΣC∞v
816 F2 Fluorine diatomic 1ΣgD∞h
817 F2- flourine diatomic anion 2ΣuD∞h
818 F2+ flourine diatomic cation 2ΠgD∞h
819 ClF Chlorine monofluoride 1Σ+C∞v
820 ClF- clorine monofluoride anion 2ΣC∞v
821 ClF+ clorine monofluoride cation 2ΠC∞v
822 Cl2 Chlorine diatomic 1ΣgD∞h
823 Cl2- chlorine diatomic anion 2ΣuD∞h
824 Cl2+ chlorine diatomic cation 2ΠgD∞h
825 BrF Bromine monofluoride 1ΣC∞v
826 BrF- bromine fluoride anion 2ΣC∞v
827 BrF+ bromine fluoride cation 2ΠC∞v
828 BrCl- bromine chloride anion 2ΣC∞v
829 BrCl+ bromine chloride cation 2ΠC∞v
830 Br2 Bromine diatomic 1ΣgD∞h
831 Br2- bromine diatomic anion 2ΣuD∞h
832 Br2+ bromine diatomic cation 2ΠgD∞h
833 HCF Fluoromethylene 1A'Cs
834 HCF Fluoromethylene 3A"Cs
835 HCCl Chloromethylene 1A'Cs
836 HCCl Chloromethylene 3A"Cs
837 HSiF fluorosilylene   
838 HSiCl Chlorosilylene   
839 HSiBr monobromosilylene   
840 CHBr bromomethylene 1A'Cs
841 CHBr bromomethylene 3A"Cs
842 HOF Hypofluorous acid 1A'Cs
843 DOCl Hypochlorous acid-d 1A'Cs
844 HOCl hypochlorous acid 1A'Cs
845 HOCl+ hypochlorous acid cation   
846 HOBr Hypobromous acid 1A'Cs
847 HOBr+ Hypobromous acid cation 2A"Cs
848 F2H+ Fluorine, protonated 1A'Cs
849 FHF- Hydrogen difluoride anion 1ΣgD∞h
850 ClFH+ Chlorine fluoride, F-protonated   
851 FClH+ Chlorine fluoride, Cl-protonated   
852 Cl2H+ Chlorine, protonated 1A'Cs
853 CH2Br bromomethyl radical 2A'Cs
854 CH2Br bromomethyl radical   
855 CH2F fluoromethyl radical 2ACs
856 CH2F+ fluoromethyl cation   
857 CH2Cl+ chloromethyl cation   
858 CH2Cl chloromethyl radical 2A'Cs
859 CH2Cl chloromethyl radical 2B1C2v
860 NH2F monofluoroamine 1A'Cs
861 NH2Cl chloramine 1A'Cs
862 H2F2 Hydrogen fluoride dimer 1AgCs
863 CH3F+ methyl fluoride cation   
864 CD3F methylfluoride-d3 1A1C3v
865 CH3F Methyl fluoride 1A1C3v
866 CD3Cl methyl chloride d3 1A1C3v
867 CH3Cl Methyl chloride 1A1C3v
868 CH3Cl+ Methyl chloride cation   
869 SiH3F monofluorosilane 1A1C3v
870 SiH3Cl chlorosilane 1A1C1
871 CH3Br methyl bromide 1A1C3v
872 GeH3F monofluorogermane   
873 GeH3Cl monochlorogermane   
874 SiH3Br bromosilane 1A1C3v
875 NH3Cl+ protonated monochloroammonia   
876 CH3ClH+ methyl chloride, protonated   
877 NH4Cl Ammonium chloride   
878 LiNe+ Lithium Neon cation   
879 Ne2 Neon diatomic 1ΣgD∞h
880 Ne2+ Neon diatomic cation 2ΣuD∞h
881 Ar2 Argon diatomic 1SgD∞h
882 Ar2+ Argon diatomic cation 2ΣuD∞h
883 Li3 Lithium trimer 2B2C2v
884 Li3+ Lithium trimer cation 1A1'D3h
885 C3 carbon trimer 1ΣgD∞h
886 C3 carbon trimer 1A1C2v
887 C3+ carbon trimer cation 2ΣuD∞h
888 SiC2 Silicon dicarbide   
889 C3H3 cyclopropenyl radical 2A'Cs
890 C3H3 Propargyl radical 2B1Cs
891 C3H3- Propargyl anion 1A'Cs
892 C3H3+ cyclopropenyl cation 1A1D3h
893 C3H3+ Propargyl cation 1A1C2v
894 C3H4 cyclopropene 1A1C2v
895 CH2CCH2 allene 1A1D2d
896 CH3CCH propyne 1A'C3v
897 C3H5 Allyl radical 2A2C2v
898 C3H5+ Allyl cation 1A1C2v
899 CH3CHCH 1-propenyl radical 2A'Cs
900 Zn(CH3)2 dimethyl zinc 1A1'D3h
901 C3H6 Cyclopropane 1A1'D3h
902 CH2CHCH3 Propene 1A'Cs
903 C3H7 n-Propyl radical 2A"C1
904 C3H7+ cyclopropane, protonated   
905 CH3CHCH3 Isopropyl radical 2AC2
906 CH3CHCH3+ Isopropyl cation 1AC2
907 C3H8 Propane 1A1C2v
908 SiH2(CH3)2 dimethylsilane 1A1C2v
909 Si3H8 trisilane   
910 LiCN lithium cyanide 1ΣC*V LiCN
911 LiCN lithium cyanide 1A'Cs
912 LiCN lithium cyanide 1ΣC*V LiNC
913 NaCN Sodium Cyanide 1ΣC∞v
914 NaCN Sodium Cyanide 1ACs
915 NaCN Sodium Cyanide 1ΣC∞v
916 ZnCN Zinc monocyanide 2ΣC∞v
917 ZnNC Zinc isocyanide 2ΣC∞v
918 AlCN Aluminum monocyanide   
919 AlNC Aluminum isocyanide   
920 CN2 3H-Diazirin-3-ylidene 1A1C2v
921 CNN Diazocarbene   
922 NCN Cyanoimidogen 3ΣgD∞h
923 NCN Cyanoimidogen 1ΣgD∞h
924 N3 azide radical 2ΠgD∞h
925 N3- azide anion 1ΣGD∞h
926 N3+ azide cation 3ΣgD∞h
927 N3+ azide cation 3ΣC∞v
928 HCCN cyanomethylene 3A"Cs
929 HCCN cyanomethylene 3ΣC∞v
930 HCCN cyanomethylene   
931 HN3 hydrogen azide 1A'Cs
932 HN3+ Hydrazoic acid cation   
933 HNCNH diiminomethane 1AC2
934 CH2N2 diazirine 1A1C2v
935 CH2NN diazomethane 1A1C2v
936 NH2CN cyanamide 1A'Cs
937 NH2CN cyanamide 1A1C2v
938 HNNNH+ 1,2-Triazadienium   
939 NH2NN+ hydrazoic acid, protonated   
940 CH3CN Acetonitrile 1A1C3v
941 CH3CN- acetonitrile anion 2EC3v
942 CH3CN- acetonitrile anion 2A'Cs
943 CH3CN+ Acetonitrile cation 2EC3v
944 CH3CN+ Acetonitrile cation 2A"Cs
945 CH3NC methyl isocyanide 1A1C3v
946 CHNCH2 2H-Azirine   
947 CHNHCH 1H-Azirine   
948 H2CCNH Ethenimine   
949 H2CNCH methyleneaminomethylene   
950 HCCNH2 Ethynamine   
951 HCNCH2+ 2H-Azirine cation   
952 HNCNH2+ diiminomethane, protonated 1A'Cs
953 NCNH3+ Cyanamide, protonated 1A1C3v
954 NH2CNH+ cyanamide, cn protonated   
955 NH3CN+ cyanamide, amine protonated   
956 CH2CHNH vinylazine 2A"CS cis
957 CH2CHNH vinylazine 2A"CS trans
958 CH3CHN methylmethaniminyl radical 2A'Cs
959 NHCHNH2 aminomethanimine 1AC1
960 C2H5N Aziridine 1A'C1
961 CH2CHNH2 aminoethene 1AC1
962 CH2NCH3 N-methylmethanimine 1A'Cs
963 CH3CHNH ethanimine 1A'CS NH up
964 CH3CHNH ethanimine 1A'CS NH down
965 C2H5NH+ Protonated Aziridine 1A1C2v
966 C2H6N+ aziridine, protonated 1A1C2v
967 NH2CH2NH2 diaminomethane 1A1C2v
968 CH3CH2NH2 Ethylamine 1A'Cs
969 CH3CH2NH2 Ethylamine   
970 CH3NHCH3 Dimethylamine 1A'Cs
971 CH3PHCH3 dimethylphosphine 1A'Cs
972 (CH3)2NH2+ dimethylammonium cation 1A1C2v
973 CH3CH2NH3+ ethylamine, protonated 1A'Cs
974 Li2O dilithium oxide 1ΣgD∞h
975 Li2O+ dilithium oxide cation 2ΠD∞h
976 Li2S dilithium sulfide 1ΣGD∞h
977 Li2S dilithium sulfide 1A1C2v
978 Na2O disodium monoxide 1ΣgLinear
979 Na2O disodium monoxide 1A1C2v
980 Na2S Sodium sulfide   
981 Na2S Sodium sulfide   
982 LiO2 Lithium dioxide   
983 NaO2 Sodium superoxide   
984 CCO Dicarbon monoxide 3ΣC∞v
985 CCO Dicarbon monoxide 1ΠC∞v
986 CNO- fulminate 1ΣC∞v
987 NCO isocyanato radical 2ΠC∞v
988 NCO- cyanate 1ΣC∞v
989 SCN thiocyanato radical 2ΠC∞v
990 SCN- thiocyanide anion 1ΣC∞v
991 BO2 Boron dioxide 2A'D∞h
992 BO2- Boron dioxide anion 1ΣgD∞h
993 BO2+ Boron dioxide cation 3ΣgD∞h
994 N2O Nitrous oxide 1ΣC∞v
995 N2O- Nitrous oxide anion 2A'Cs
996 N2O+ Nitrous oxide cation 2ΠC∞v
997 NNS Nitrogen sulfide 1ΣC∞v
998 PPO Phosphorus oxide phosphide 1ΣC∞v
999 CO2 Carbon dioxide 1ΣgD∞h
1000 CO2- Carbon dioxide anion 2A1C2v
1001 CO2+ Carbon dioxide cation 2ΠgD∞h
1002 CO2+ Carbon dioxide cation 2ΠC∞v
1003 OCS Carbonyl sulfide 1ΣC∞v
1004 OCS+ Carbonyl sulfide cation 2ΠC∞v
1005 SiO2 silicon dioxide 1ΣgD∞h
1006 CS2 Carbon disulfide 1ΣgD∞h
1007 CS2- Carbon disulfide anion 2A1C2v
1008 CS2+ Carbon disulfide cation 2ΠD∞h
1009 TiO2 Titanium dioxide 1A1C2v
1010 SiS2 Silicon disulfide 1ΣGD∞h
1011 GeO2 Germanium dioxide 1ΣgD∞h
1012 OCSe Carbonyl selenide 1ΣC∞v
1013 SCSe Carbon sulfide selenide   
1014 GeS2 Germanium disulfide 1ΣGD∞h
1015 CSe2 Carbon diselenide 1A1D∞h
1016 NO2 Nitrogen dioxide 2A1C2v
1017 NO2- Nitrogen dioxide anion 1A1C2v
1018 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1019 NSO sulfinyl amidogen   
1020 PO2 Phosphorus dioxide 2A1C2v
1021 PO2- Phosphorus dioxide anion 1A1C2v
1022 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1023 SNO Nitrogen oxide sulfide   
1024 AsO2 Aresenic dioxide 2A1C2v
1025 O3 Ozone 1A1Cs
1026 O3- Ozone anion 2B1C2v
1027 O3+ Ozone cation 2A1C2v
1028 SO2 Sulfur dioxide 1A1C2v
1029 SO2- Sulfur dioxide anion 2B1C2v
1030 SO2+ Sulfur dioxide cation 2A1C2v
1031 SSO Disulfur monoxide 1A'Cs
1032 S3 Sulfur trimer 1A1C2v
1033 S3 Sulfur trimer   
1034 S3- Sulfur trimer anion 2B1C2v
1035 S3+ Sulfur trimer cation 2B2C2v
1036 SeO2 Selenium dioxide 1A1C2v
1037 SeO2+ Selenium dioxide cation 2A1C2v
1038 HCCO ketenyl radical 2ΠC∞v
1039 HCCO ketenyl radical 2A"Cs
1040 HCNO fulminic acid 1ΣC∞v
1041 HCNO fulminic acid 1A'Cs
1042 HNCO Isocyanic acid 1A'Cs
1043 HOCN cyanic acid 1A'Cs
1044 HNCS Isothiocyanic acid   
1045 HSCN thiocyanic acid 1A'Cs
1046 HCO2- formate anion 1A1C2v
1047 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1048 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1049 HCOO formate neutral radical 2A'Cs
1050 HOCO Hydrocarboxyl radical 1A'cis
1051 HOCO Hydrocarboxyl radical 1A'trans
1052 HOCO+ Hydrocarboxyl cation 1A'Cs
1053 HNO2 Nitrous acid 1A'Cs
1054 HNO2+ nitrous acid cation 2A'Cs
1055 O3H+ protonated ozone 1A'Cs
1056 O3H+ protonated ozone   
1057 SO2H+ protonated sulfur dioxide 1A'Cs
1058 C2H2O Oxirene 1A1C2v
1059 CH2CO Ketene 1A1C2v
1060 CH2CO+ Ketene cation 2B1C2v
1061 HCCOH ethynol 1A'Cs
1062 CH2CS Thioketene   
1063 Be(OH)2 Beryllium hydroxide   
1064 Mg(OH)2 Magnesium dihydroxide 1AC2
1065 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1066 NH2NO Nitrosamide 1AC1
1067 CH2O2 Dioxirane 1A1C2v
1068 H2COO Dioxymethyl radical 2A'Cs
1069 H2COO+ dioxymethyl cation 2A'Cs
1070 HCOOH Formic acid 1A'Cs
1071 HCOOH Formic acid   
1072 H2O3 Hydrogen trioxide 1AC2
1073 HSSSH trisulfane 1AC2
1074 HSSSH trisulfane 1A'Cs
1075 NaOCH3 Sodium methoxide 1A1C3v
1076 CH2BOH hydroxy(methylene)borane 1A'Cs
1077 BH3CO Borane carbonyl 1A1C3v
1078 CH3BO Borane, methyloxo- 1A1C3v
1079 CH2CHO Vinyloxy radical 2A"Cs
1080 CH2COH+ ketene, protonated   
1081 CH3CO Acetyl radical 2A'Cs
1082 CH3CO- Acetyl anion 1A'Cs
1083 CH3CO+ acetyl cation 1A1C3v
1084 CH2NOH formaldoxime 1A'Cs
1085 CH3NO nitrosomethane 1A'Cs
1086 CHONH2 formamide 1A'Planar
1087 CHONH2 formamide 1ANon-Planar
1088 CNOH3 1,2-oxaziridine 1AC1
1089 HOCHNH hydroxymethylimine 1A'CS H all up
1090 HOCHNH hydroxymethylimine 1A'CS OH down
1091 HOCHNH hydroxymethylimine 1A'CS CH up
1092 CHSNH2 thioformamide   
1093 NHCHSH Methanimidothioic acid   
1094 CH2OOH CH2OOH radical 2AC1
1095 CH3OO methylperoxy radical 2A"Cs
1096 CH3OO- methylperoxy anion 1A'Cs
1097 CH3OO+ methylperoxy cation 1A'Cs
1098 C2H4O Ethylene oxide 1A1C2v
1099 C2H4O+ ethylene oxide cation   
1100 CH2CHOH ethenol 1A'Cs
1101 CH3CHO Acetaldehyde 1A'Cs
1102 CH3CHO+ acetaldehyde cation   
1103 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1104 C2H4S Thiirane 1A1C2v
1105 CH2CHSH Ethenethiol   
1106 CH3CHS Thioacetaldehyde 1A'C1
1107 H2CONH2+ protonated formamide 1A'Cs
1108 NH2CHOH+ Formamide, O-protonated   
1109 CH2(OH)2 methanediol 1AC2
1110 CH3OOH Methyl peroxide 1AC1
1111 CH3SSH Hydrogen methyl disulfide   
1112 HSCH2SH Methanedithiol   
1113 H2OH2CO water formaldehyde dimer 1AC1
1114 C2H4OH+ ethylene oxide, protonated 1A'Cs
1115 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1116 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1117 CH3CH2O Ethoxy radical 2A'Cs
1118 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1119 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1120 CH3OCH2 methoxymethyl radical 2AC1
1121 NH2CH2OH aminomethanol   
1122 CH3CH2OH Ethanol 1A'Cs
1123 CH3OCH3 Dimethyl ether 1A1C2v
1124 CH3CH2SH ethanethiol 1A'Cs
1125 CH3CH2SH ethanethiol 1AC1
1126 CH3SCH3 Dimethyl sulfide 1A1C2v
1127 CH3SCH3+ dimethyl sulfide cation   
1128 CH3SeCH3 dimethylselenide 1A1C2v
1129 CH3OHH2O methanol water dimer 1A'C1
1130 H2OCH3OH water methanol dimer 1AC1
1131 CuF2 Copper difluoride 2ΠgD∞h
1132 CNF iso cyanogen fluoride 1ΣC∞v
1133 FCN Cyanogen fluoride 1ΣC∞v
1134 ClCN chlorocyanogen 1ΣC∞v
1135 BrCN Cyanogen bromide 1ΣC∞v
1136 FBO Boron monofluoride monoxide   
1137 BeF2 Beryllium fluoride 1ΣgD∞h
1138 MgF2 Magnesium fluoride 1ΣgD∞h
1139 BeCl2 Beryllium chloride 1ΣgD∞h
1140 MgCl2 Magnesium dichloride 1ΣgC2v
1141 BeBr2 Beryllium bromide   
1142 FCO Carbonyl fluoride 2A'Cs
1143 FCO+ Carbonyl fluoride cation 1ΣC∞v
1144 ClCO carbonyl monochloride 2A'Cs
1145 BF2 Boron difluoride radical 2A1C2v
1146 FNO Nitrosyl fluoride 1A'Cs
1147 ClNO Nitrosyl chloride 1A'Cs
1148 FNS Thionitrosyl fluoride 1A'Cs
1149 FSN Thiazyl fluoride 1A'Cs
1150 OPCl Phosphorus oxychloride   
1151 BrNO Nitrosyl bromide 1A'Cs
1152 CF2 Difluoromethylene 1A1D∞h
1153 CF2 Difluoromethylene 3B1C2v
1154 CF2- Difluoromethylene anion 2B1C2v
1155 CF2+ Difluoromethylene cation 2A1C2v
1156 CFCl chlorofluoromethylene 1A'Cs
1157 SiF2 Silicon difluoride 1A1C2v
1158 SiF2 Silicon difluoride 3B1C2v
1159 SiF2+ Silicon difluoride cation 2A1C2v
1160 CCl2 dichloromethylene 1A1C2v
1161 CCl2- dichloromethylene anion 2B1C2v
1162 CCl2+ dichloromethylene cation 2A1C2v
1163 SiCl2 Dichlorosilylene 1A1C2v
1164 GeF2 Germanium difluoride 1A1C2v
1165 GeCl2 Germanium dichloride 1A1C2v
1166 CBr2 dibromomethylene 1A1C2v
1167 CBr2 dibromomethylene 3B1C2v
1168 FOO Dioxygen monofluoride radical 2A"Cs
1169 FOO+ Fluorine dioxide cation   
1170 ClOO chloroperoxy radical 2A"Cs
1171 ClOO+ chloroperoxy cation 1A'Cs
1172 OClO Chlorine dioxide 2B1D∞h
1173 OClO- Chlorine dioxide anion 1A'Cs
1174 OClO+ Chlorine dioxide cation 1A1C2v
1175 ClSO Sulfur chloride oxide 2A"Cs
1176 ClS2 Sulfur chloride 2A"Cs
1177 BrOO Bromine dioxide   
1178 OBrO Bromine dioxide radical 2B1C2v
1179 NF2 Difluoroamino radical 2B1C2v
1180 NF2+ Difluoroamino cation 1A1C2v
1181 PF2 Phosphorus difluoride   
1182 PF2+ Phosphorus difluoride cation   
1183 FClO chlorosyl fluoride 1A'Cs
1184 F2O Difluorine monoxide 1A1C2v
1185 ClOF Chlorine hypofluorite 1A'Cs
1186 SF2 sulfur difluoride 1A1C2v
1187 SF2- sulfur difluoride anion 2A'Cs
1188 SF2- sulfur difluoride anion 2ΠD∞h
1189 SF2+ sulfur difluoride cation 2B1C2v
1190 Cl2O Dichlorine monoxide 1A1C2v
1191 SCl2 Sulfur dichloride 1A1C2v
1192 SeF2 Selenium difluoride   
1193 BrOCl Bromine hypochlorite 1A'Cs
1194 SeCl2 Selenium Dichloride   
1195 SBr2 Sulfur dibromide   
1196 SeBr2 Selenium dibromide   
1197 BrOBr Bromine oxide 1A1C2v
1198 F3- trifluoride anion 1ΣgD∞h
1199 Cl3- trichloride anion 1ΣgD∞h
1200 Br3- tribromide anion   
1201 SFCl Sulfur chloride fluoride   
1202 HCCF Fluoroacetylene 1ΣC∞v
1203 HCCF+ fluoroacetylene cation 2ΠC∞v
1204 HCCCl Chloroacetylene 1ΣC∞v
1205 HCCBr bromoacetylene 1ΣC∞v
1206 HFCO formyl fluoride 1A'Cs
1207 HFCO+ formyl fluoride cation 2A'Cs
1208 COHCl Formyl chloride 1A'Cs
1209 COHBr Formyl bromide 1A'Cs
1210 BHF2 Difluoroborane 1A1C2v
1211 BHCl2 Borane, dichloro- 1A1C2v
1212 CHCl2 dichloromethyl radical 2B1C2v
1213 CHCl2 dichloromethyl radical 2A'Cs
1214 CHF2 difluoromethyl radical 2ACs
1215 CHF2+ difluoromethyl cation   
1216 CHFCl Chlorofluoromethyl radical   
1217 CHFCl+ Chlorofluoromethyl cation   
1218 CHCl2+ dichloromethyl cation   
1219 CHBr2 dibromomethyl radical   
1220 HOClO Chlorous acid 1AC1
1221 NHF2 difluoramine   
1222 NHCl2 dichloroamine   
1223 CH2F2 Methane, difluoro- 1A1C2v
1224 CH2FCl fluorochloromethane 1A'Cs
1225 SiH2F2 difluorosilane   
1226 CH2Cl2 Methylene chloride 1A1C2v
1227 CH2BrF Methane, bromofluoro- 1A'Cs
1228 CH2BrCl Methane, bromochloro- 1A'Cs
1229 CH2Br2 dibromomethane 1A1C2v
1230 SiH2Cl2 dichlorosilane 1A1C2v
1231 CH3MgBr Methyl Magnesium Bromide   
1232 CH2CHF Ethene, fluoro- 1A'Cs
1233 CH2CHF+ fluoroethene cation 2A"Cs
1234 C2H3Cl Ethene, chloro- 1A'Cs
1235 C2H3Br vinyl bromide 1A'Cs
1236 CH2FOH fluoromethanol   
1237 CH3OCl methyl hypochlorite 1A'Cs
1238 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1239 CHClCH3 1-chloroethyl radical 2AC1
1240 C2H5F fluoroethane 1A'Cs
1241 CH3CH2Cl Ethyl chloride 1A'Cs
1242 C2H5Br Ethyl bromide 1A'Cs
1243 KrF2 Krypton difluoride 1ΣGD∞h
1244 B4H10 Tetraborane(10) 1A1C2v
1245 C4 Carbon tetramer 3ΣgD∞h
1246 C4 Carbon tetramer   
1247 C4+ Carbon tetramer cation 2ΠgD∞h
1248 C4H2 Diacetylene 1ΣgD∞h
1249 C4H2+ diacetlyene cation 2ΠgD∞h
1250 C2H3CCH 1-Buten-3-yne 1A'C1
1251 C4H4 cyclobutadiene 1AgD2h
1252 C4H4 Tetrahedrane   
1253 H2CCCCH2 Butatriene 1AgD2h
1254 C4H6 1-Methylcyclopropene 1AC1
1255 C4H6 Cyclobutene 1A1C2v
1256 C4H6 Methylenecyclopropane 1A1C2v
1257 CH2CCHCH3 1,2-Butadiene 1A'C1
1258 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1259 CH2CHCHCH2 1,3-Butadiene 1AC2
1260 CH3CCCH3 2-Butyne 1A1'D3h
1261 CHCCH2CH3 1-Butyne 1A'Cs
1262 CH3CHCHCH2 methylallyl radical 2A"Cs
1263 C4H8 methylcyclopropane 1A'Cs
1264 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1265 CH2CHCH2CH3 1-Butene 1AC1
1266 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1267 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1268 Al(CH3)3 trimethyl aluminum 1A'C3h
1269 C(CH3)3 Tert-butyl radical 2A"C3v
1270 CH2CH(CH3)2 Isobutyl radical 2A'C1
1271 CH3CHCH2CH3 2-Butyl radical 1AC1
1272 CH3CH(CH3)CH3 Isobutane 1A1C3v
1273 CH3CH2CH2CH3 Butane 1AgAnti
1274 CH3CH2CH2CH3 Butane 1AGauche
1275 SiH(CH3)3 trimethylsilane 1A1C3v
1276 Li3N trilithium nitride 1A'D3h
1277 Li3N trilithium nitride 1A1C3v
1278 C2N2 Cyanogen 1ΣgD∞h
1279 C2N2+ Cyanogen cation 2ΠgD∞h
1280 P4 Phosphorus tetramer 1A1Td
1281 As4 Arsenic tetramer 1A1Td
1282 HCCCN Cyanoacetylene 1ΣC∞v
1283 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1284 H2CNCN cyanamide, methylene   
1285 HNCCNH Ethenediimine   
1286 C3H3N acrylonitrile 1A'Cs
1287 C3H3N+ acrylonitrile cation 2A"Cs
1288 CH3N3 methyl azide 1A'Cs
1289 NH2CCNH2 Diaminoacetylene 1AC2
1290 NH2CH2CN Aminoacetonitrile 1A'Cs
1291 CH3NHN2+ methyl azide, protonated 1AC1
1292 C2H5CN ethyl cyanide 1A'Cs
1293 CH5N3 Guanidine 1AC1
1294 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1295 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1296 H2NCHCHNH2 diaminoethylene   
1297 CH6N3+ guanidinium 1A1'D3h
1298 CH6N3+ guanidinium 1A1D3
1299 C3H7N Cyclopropylamine 1A'C1
1300 CH7N3 triaminomethane   
1301 C4H8 cyclobutane 1A1D2d
1302 C2H8N2 Ethylenediamine 1AgC2h
1303 CH3NHNHCH3 dimethyl hydrazine 1AC2
1304 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1305 N(CH3)3 Trimethylamine 1A1C3v
1306 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1307 P(CH3)3 trimethylphosphine 1A1C3v
1308 N(SiH3)3 trisilylamine   
1309 As(CH3)3 trimethyl arsine 1A1C3v
1310 (CH3)3NH+ protonated trimethyl amine   
1311 C3H7NH3+ n-propylamine, protonated 1A'Cs
1312 C3O Tricarbon monoxide 1ΣC∞v
1313 B2O2 Diboron dioxide 1ΣgD∞h
1314 ONNO NO dimer 1Agtrans C2H
1315 ONNO NO dimer 1A1cis C2V
1316 S2N2 Disulfur dinitride 1AGD2h
1317 CO3 Carbon trioxide 1A1C2v
1318 CO3-- carbonate 1A1'D3h
1319 CS3-- Carbonotrithioate   
1320 NO3 Nitrogen trioxide 2A1'all bonds equal
1321 NO3- nitrate anion 1A1'D3h
1322 NO3+ nitrogen trioxide cation 1A1C2v
1323 NO3+ nitrogen trioxide cation 1A1'D3h
1324 SO3 Sulfur trioxide 1A1'D3h
1325 SO3- Sulfur trioxide anion 2A1pyramidal
1326 SO3- Sulfur trioxide anion 2A2"planar
1327 SO3-- Sulfate dianion   
1328 SO3+ Sulfur trioxide cation 2A2'D3h
1329 SeO3 selenium trioxide 1A1'D3h
1330 S4 Sulfur tetramer   
1331 S4 Sulfur tetramer   
1332 S4 Sulfur tetramer   
1333 HCO3- bicarbonate anion   
1334 HNO3 Nitric acid 1A'Cs
1335 HSO3 Hydroxysulfonyl radical 2AC1
1336 NH2NO2 nitramide 1A'Cs
1337 C3H2O Propadienal   
1338 C3H2O Propadienal   
1339 C2H2O2 Ethanedial 1AgC2h
1340 H2CO3 Carbonic acid 1A1C2v
1341 H2NO3+ Nitric Acid, Protonated 1A1C2v
1342 H2SO3 Sulfurous acid 1A'Cs
1343 C2H3NO Nitrosoethylene   
1344 CH3NCO methylisocyante   
1345 HOCH2CN cyanomethanol   
1346 CH3COO- acetate anion 1A'eclipsed
1347 CH3NO2 Methane, nitro- 1A'Cs
1348 CH3ONO Methyl nitrite 1A'C1
1349 NH2COOH Carbamic acid 1A'Cs
1350 NH2COOH Carbamic acid 1AC1
1351 H3BO3 Boric acid 1A'C3h
1352 H3AlO3 Aluminum hydroxide   
1353 H3CO3+ carbonic acid, protonated 1A'C3h
1354 C3H4O 2-Propyn-1-ol 1A'Cs
1355 C3H4O allenol 1A'Cs
1356 C3H4O Cyclopropanone 1A1C2v
1357 C3H4O Methylketene 1A'Cs
1358 CH2CHCHO Acrolein 1A'Cs
1359 CH2CHCHO Acrolein   
1360 NH2CONH2 Urea 1AC2
1361 NH2CONH2 Urea 1A'Cs
1362 NH2CONH2 Urea 1A1C2v
1363 NH2CONH2+ Urea cation 2A2C2
1364 NH2CSNH2 Thiourea 1AC2
1365 C2H4O2 1,3-dioxetane 1AgD2h
1366 CH3COOH Acetic acid 1A'Cs
1367 CH3OCHO methyl formate 1A'Cs
1368 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1369 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1370 NH3COOH+ protonated Carbamic acid 1A'Cs
1371 H2OHCOOH Water formic acid dimer 1 1AC1
1372 H2OHCOOH Water formic acid dimer 2 1AC1
1373 HCOOHH2O Formic acid water dimer 1AC1
1374 HOCH2OOH hydroxy methyl peroxide 1AC1
1375 CH3COCH2 Acetonyl radical 2A"Cs
1376 CH2C(OH)NH2 1-amino vinyl alchohol   
1377 CH3C(OH)=NH Ethaninidic acid   
1378 CH3CHNOH Acetaldoxime 1A'CS trans
1379 CH3CHNOH Acetaldoxime 1A'CS cis
1380 CH3CONH2 Acetamide 1A'C1
1381 HCONHCH3 N-methylformamide 1A'CS cis
1382 HCONHCH3 N-methylformamide 1A'CS trans
1383 CH3CSNH2 Ethanethioamide   
1384 CH5N2O+ urea, N-protonated 1A'Cs
1385 H2NCOHNH2+ urea, protonated 1A'Cs
1386 C2H5OO ethylperoxy radical 2A'Cs
1387 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1388 C3H5OH Cyclopropanol 1AC1
1389 C3H6O 2-Propen-1-ol 1AC1
1390 C3H6O Acetone enol 1A'Cs
1391 C3H6O Oxetane 1A1C2v
1392 C3H6O Oxetane 1A'Cs
1393 C3H6O Propylene oxide 1AC1
1394 CH3CH2CHO Propanal 1A'Cs
1395 CH3COCH3 Acetone 1A1C2v
1396 CH3COCH3 Acetone 3A"Cs
1397 CH3COCH3- acetone anion 2A'Cs
1398 C3H6S Thietane 1A'Cs
1399 C3H6S Thiirane, methyl- 1AC1
1400 CH3CSCH3 Thioacetone 1A1C2v
1401 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1402 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1403 CH3SSCH3 Disulfide, dimethyl 1AC2
1404 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1405 C3H7OH 1-Propanol 1A'Cs
1406 C3H7OH 1-Propanol   
1407 CH3CHOHCH3 Isopropyl alcohol 1AC1
1408 CH3OC2H5 Ethane, methoxy- 1A'Cs
1409 C3H7SH 1-Propanethiol 1A'Cs
1410 CH3CHSHCH3 2-Propanethiol 1A'Cs
1411 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1412 H2OCH3OCH3 water dimethylether dimer 1AC1
1413 Li2F2 Lithium fluoride dimer   
1414 Na2Cl2 Disodium dichloride 1AgC2h
1415 C2F2 difluoroacetylene 1ΣgD∞h
1416 C2Cl2 dichloroacetylene 1ΣgC2h
1417 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1418 FNO2 Nitryl fluoride 1A1C2v
1419 FONO Nitrosyl hypofluorite 1A'CS cis
1420 ClNO2 Nitryl chloride 1A1C2v
1421 ClONO chlorine nitrite 1A'CS cis
1422 BrONO Bromine nitrite 1A'CS trans
1423 N2F2 (Z)-Difluorodiazene 1A1C2v
1424 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1425 CF2O Carbonic difluoride 1A1C2v
1426 CF2O+ Carbonic difluoride cation   
1427 COFCl Carbonic chloride fluoride 1A'Cs
1428 CCl2O Phosgene 1A1C2v
1429 Cl2CS Thiophosgene 1A1C2v
1430 COBr2 Carbonic dibromide 1A1C2v
1431 BF3 Borane, trifluoro- 1A'D3h
1432 BF3- Borane, trifluoro- anion 2A1D3h
1433 BF3- Borane, trifluoro- anion 2A1C3v
1434 BF3+ boron trifluoride cation 2A2'D3h
1435 BF3+ boron trifluoride cation 2B2C2v
1436 BF3+ boron trifluoride cation   
1437 AlF3 Aluminum trifluoride 1A1'D3h
1438 BClF2 Chlorodifluoroborane   
1439 AlF2Cl Aluminum chloride difluoride 1A1C2v
1440 ScF3 Scandium trifluoride 1A1'D3h
1441 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1442 BCl3 Borane, trichloro- 1A1'D3h
1443 BCl3+ Boron Trichloride cation   
1444 GaF3 Gallium trifluoride 1A1'D3h
1445 AlCl3 Aluminum trichloride 1A1'D3h
1446 GaCl3 Gallium trichloride 1A1'D3h
1447 BBr3 Boron tribromide 1A1'D3h
1448 ClO3- chlorate anion 1A1C3v
1449 CF3 Trifluoromethyl radical 2A1C3v
1450 CF3- Trifluoromethyl anion 1A1C3v
1451 CF3+ Trifluoromethyl cation 1A1'D3h
1452 CF2Cl difluorochloromethyl radical   
1453 SiF3 Silicon trifluoride radical 2A1C3v
1454 SiF3+ Silicon trifluoride cation 1A1'D3h
1455 CFCl2 dichlorofluoromethyl radical   
1456 CCl3 Trichloromethyl radical 2A1C3
1457 CCl3- Trichloromethyl anion 1A1C3v
1458 CCl3+ Trichloromethyl cation 1A1'D3h
1459 SiCl3 trichlorosilyl radical 2A1C3v
1460 SiCl3+ trichlorosilyl cation 1A1'D3h
1461 CBr3 tribromomethyl radical   
1462 FOOF Perfluoroperoxide 1AC2
1463 ClO2F Chloryl fluoride 1A'Cs
1464 F2SO Thionyl Fluoride 1A'Cs
1465 ClOOCl Dichlorine dioxide 1AC2
1466 FSSF Difluorodisulfane 1AC2
1467 S2F2 Thio-thionyl fluoride 1A'Cs
1468 SOCl2 thionyl chloride 1A'Cs
1469 SSCl2 Thiothionyl chloride   
1470 SeOCl2 selenium oxychloride 1A'Cs
1471 NF3 Nitrogen trifluoride 1A1C3v
1472 NF3- Nitrogen trifluoride anion 2A1C3v
1473 NF3+ Nitrogen trifluoride cation 2A1C3v
1474 PF3 Phosphorus trifluoride 1A1C3v
1475 NCl3 nitrogen trichloride 1A1C3v
1476 AsF3 Arsenic trifluoride 1A1C3v
1477 PCl3 Phosphorus trichloride 1A1C3v
1478 AsCl3 Arsenous trichloride 1A1C3v
1479 NBr3 Nitrogen Tribromide 1A1C3v
1480 PBr3 Phosphorus tribromide 1A1C3v
1481 ClSSCl Disulfur dichloride 1AC2
1482 SF3 Sulfur trifluoride 2A'Cs
1483 ClF3 Chlorine trifluoride 1A1'D3h
1484 ClF3 Chlorine trifluoride 1A1C2v
1485 BrF3 Bromine trifluoride 1A1C2v
1486 HClO3 Chloric Acid 1A'Cs
1487 HClO3 Chloric Acid 1AC1
1488 CHF3 Methane, trifluoro- 1A1C3v
1489 CHF2Cl difluorochloromethane 1A'Cs
1490 SiHF3 trifluorosilane   
1491 CHFCl2 fluorodichloromethane 1A'Cs
1492 CDCl3 trichloromethane-d 1A1C3v
1493 CHCl3 Chloroform 1A1C3v
1494 CHBrF2 Methane, bromodifluoro- 1A'Cs
1495 SiHCl3 Trichlorosilane 1A1C3v
1496 CHFClBr fluorochlorobromomethane 1AC1
1497 CHBrCl2 Methane, bromodichloro- 1A'Cs
1498 CHBr2F dibromofluoromethane   
1499 CHClBr2 Methane, dibromochloro- 1A'Cs
1500 CHBr3 bromoform 1A1C3v
1501 NF3H+ protonated nitrogen trifluoride 1A1C3v
1502 AsF3H+ Arsenic trifluoride, protonated   
1503 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1504 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1505 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1506 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1507 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1508 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1509 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1510 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1511 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1512 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1513 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1514 CH3COF Acetyl fluoride 1A'NULL
1515 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1516 CH3COCl Acetyl Chloride 1A'Cs
1517 C2H4F2 1,2-difluoroethane 1AgC2H anti
1518 C2H4F2 1,2-difluoroethane 1AC2 gauche
1519 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1520 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1521 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1522 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1523 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1524 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1525 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1526 CH2BrCH2Cl 1-bromo-2-chloroethane   
1527 CH2BrCH2Cl 1-bromo-2-chloroethane   
1528 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1529 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1530 CH2CHCH2F Allyl Fluoride   
1531 CH2CHCH2F Allyl Fluoride   
1532 CH3CHCHF trans-1-Fluoro-1-propene   
1533 C3H5Cl 1-Propene, 3-chloro- 1AC1
1534 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1535 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1536 CH2FCH2OH 2-fluoroethanol   
1537 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1538 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1539 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1540 CH2FCH2CH3 1-Fluoropropane   
1541 CH3CHFCH3 2-Fluoropropane 1A'Cs
1542 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1543 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1544 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1545 CH3CH2CH2Br n-propyl bromide 1A'Cs
1546 CH3CHBrCH3 i-propyl bromide 1A'Cs
1547 B5H9 pentaborane9   
1548 C5H4 pentatetraene   
1549 C5H5 cyclopentadienyl radical 2B1C2v
1550 C5H5- cylopentadienyl anion 1A1'D5h
1551 C5H6 1,3-Cyclopentadiene 1A1C2v
1552 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1553 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1554 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1555 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1556 C5H6 Cyclopropylacetylene 1A'C1
1557 C5H6 Propellane 1A1D3h
1558 C5H7 1,3-pentadienyl radical 2B1C2v
1559 C5H7 cyclopentenyl radical 2A2C2v
1560 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1561 C5H8 1,2-Pentadiene 1A'C1
1562 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1563 C5H8 1,3-Pentadiene, (E)- 1A'C1
1564 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1565 C5H8 1,4-Pentadiene 1AC2
1566 C5H8 1-pentyne 1A'Cs
1567 C5H8 2,3-Pentadiene 1AC1
1568 C5H8 Bicyclo[1.1.1]pentane   
1569 C5H8 Cyclobutane, methylene- 1A'Cs
1570 C5H8 Cyclopentene 1A'Cs
1571 C5H8 Ethenylcyclopropane 1A'Cs
1572 C5H10 1-Butene, 2-methyl- 1AC1
1573 C5H10 2-Butene, 2-methyl- 1A'Cs
1574 C5H10 2-Pentene, (E)- 1A'Cs
1575 C5H10 2-Pentene, (Z)- 1AC1
1576 C5H10 Cyclopentane 1AC1
1577 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1578 CH2CHCH2CH2CH3 1-pentene 1AC1
1579 CH2CHCH2CH2CH3 1-pentene 1AC1
1580 C5H11 2-Methylbut-2-yl radical 1AC1
1581 C5H12 Butane, 2-methyl- 1AC1
1582 C5H12 Pentane 1A1C2v
1583 C5H12 Propane, 2,2-dimethyl- 1A1Td
1584 Si(CH3)4 tetramethylsilane 1A1Td
1585 N2O3 Dinitrogen trioxide 1A'Cs
1586 C3H2N2 Malononitrile 1A1Cs
1587 CH2N4 1H-Tetrazole 1A'Cs
1588 C3H3N2 imidazolyl radical 2B1C2v
1589 C3H3N2- imidizolyl anion 1A1C2v
1590 C4H4N pyrrolide radical 2A2C2v
1591 C4H4N- pyrrolide anion 1A1C2v
1592 C3H4N2 1H-Imidazole 1A'Cs
1593 C3H4N2 1H-Pyrazole 1A'Cs
1594 C3H4N2 2H-Imidazole 1A1C2v
1595 C3H4N2 4H-Imidazole 1A'Cs
1596 C4H5N (E)-2-Butenenitrile 1A'Cs
1597 C4H5N (Z)-2-Butenenitrile 1A'Cs
1598 C4H5N 2H-pyrrole 1A'Cs
1599 C4H5N 3H-pyrrole 1A'Cs
1600 C4H5N Cyclopropanecarbonitrile 1A'Cs
1601 C4H5N Pyrrole 1A1C2v
1602 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1603 C4H6N+ pyrrole, beta-protonated 1A'Cs
1604 C4H6N+ pyrrole, protonated 1A1C2v
1605 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1606 CH3CH2CH2CN Butanenitrile 1A'Cs
1607 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1608 C5H8 Spiropentane 1A1D2d
1609 C4H9N Cyclobutylamine 1A'Cs
1610 C4H9N Pyrrolidine 1A'Cs
1611 C3H10N2 1,2-Diaminopropane 1AC1
1612 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1613 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1614 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1615 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1616 NH(C2H5)2 diethylamine 1A'Cs
1617 NC4H12+ tetramethyl ammonium cation 1A1Td
1618 C3O2 Carbon suboxide 1ΣGD∞h
1619 C3O2+ Carbon suboxide cation 2ΠUD∞h
1620 B2O3 diboron trioxide   
1621 B2O3 diboron trioxide   
1622 MgCO3 Magnesium Carbonate 1A1C2v
1623 BeCO3 Beryllium Carbonate 1A1C2v
1624 ONONO Nitrosyl nitrite 1A1C2v
1625 PO4--- phosphate 1A1Td
1626 SO4-- sulfate 1A1Td
1627 HOONO2 peroxy nitric acid 1AC1
1628 C3H2O2 Propiolic acid 1A'Cs
1629 CHOCOOH oxo acetic acid 1A'Cs
1630 CHOOCHO diformyl ether   
1631 H2SO4 Sulfuric acid 1AC1
1632 H2SeO4 Selenic acid 1AC2
1633 C3H3NO Isoxazole 1A'Cs
1634 C3H3NO Oxazole 1A'Cs
1635 C3H3NS Thiazole   
1636 CH3C(O)OO acetyl peroxy radical 1A'Cs
1637 CH3NO3 Methyl nitrate 1A'Cs
1638 H3PO4 Phosphoric Acid 1AC3
1639 C4H4O Furan 1A1C2
1640 CH3COCCH 3-butyn-2-one 1A'Cs
1641 C4H4S Thiophene 1A1C2v
1642 C4H4Se selenophene   
1643 C3H4O2 β–Propiolactone 1A'Cs
1644 C3H4O2 2-Propenoic acid 1A'Cs
1645 C3H4O2 Methyl glyoxal 1A'Cs
1646 C3H4O2 propanedial 1AC1
1647 C3H4O2 propenalol 1A'Cs
1648 HOCHCCHOH allenediol 1AC2
1649 C2H4O3 1,2,3-trioxolane 1A'Cs
1650 C2H4O3 trioxolane124 1AC2
1651 HOCH2COOH Hydroxyacetic acid 1ACs
1652 CH2CHCONH2 Acrylamide 1ACs
1653 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1654 CH3OCH2CN Methoxyacetonitrile 1AC1
1655 CH5N3S Hydrazinecarbothioamide 1AC1
1656 H2NCH2COOH Glycine 1A'Cs
1657 CH3SO2NH2 methanesulfonamide 1A'Cs
1658 C4H6O cis-2-butenal 1ACs
1659 C4H6O Cyclobutanone 1A1C2v
1660 C4H6O Furan, 2,3-dihydro- 1AC1
1661 C4H6O Furan, 2,5-dihydro- 1A1Cs
1662 CH2CHOCHCH2 Vinyl ether 1A1C2v
1663 CH2CHOCHCH2 Vinyl ether 1AC1
1664 CHOCHCHCH3 2-Butenal 1A'Cs
1665 C4H6S Thiophene, 2,3-dihydro- 1AC1
1666 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1667 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1668 CH2CHSCHCH2 Divinyl sulfide   
1669 C2H6N2O Urea, methyl- 1AC1
1670 C3H6O2 1,3-Dioxolane 1AC2
1671 CH3CH2COOH Propanoic Acid 1A'Cs
1672 CH3COOCH3 methyl acetate 1A'Cs
1673 HCOOC2H5 Ethyl formate 1A'Cs
1674 C2H6O2S Dimethyl sulfone 1A1C2v
1675 CH3SSSCH3 dimethyl trisulfide 1AC2
1676 C3H7NO dimethylformamide 1A'Cs
1677 C3H7NO Propanamide 1A'C1
1678 C2H3OC2H5 Ethene, ethoxy- 1AC1
1679 C4H8O Cyclobutanol 1A'C1
1680 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1681 CH3COCH2CH3 2-Butanone 1A'Cs
1682 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1683 CHOCH2CH2CH3 Butanal 1A'Cs
1684 C4H8S Thiophene, tetrahydro- 1AC1
1685 C3H8O2 1,3-Propanediol 1A1C1
1686 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1687 C3H8O2 Methane, dimethoxy- 1AC2
1688 C3H8O2 Methane, dimethoxy- 1A1C2v
1689 C3H8O2 Propylene glycol 1AC1
1690 C3H8S2 1,3-Propanedithiol 1A1C1
1691 C4H10O 1-Butanol 1A'Cs
1692 C4H10O 1-Propanol, 2-methyl- 1AC1
1693 C4H10O 2-Butanol, (.+/-.)- 1AC1
1694 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1695 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1696 C4H10O Ethoxy ethane 1A1C2v
1697 C4H10O Methyl propyl ether 1AC1
1698 C4H10O Propane, 2-methoxy- 1A'Cs
1699 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1700 C2H5SC2H5 Diethyl sulfide 1A1C2v
1701 C4H9SH 1-Butanethiol   
1702 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1703 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1704 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1705 FNO3 Fluorine nitrate 1A'Cs
1706 ClONO2 Chlorine nitrate 1A'Cs
1707 BrONO2 Bromine nitrate 1A'Cs
1708 TiCl4 Titanium tetrachloride 1A1Td
1709 ClO4- perchlorate anion 1A1Td
1710 BF4- tetrafluoroboron anion 1A1Td
1711 ClFO3 Perchloryl fluoride 1A1Cs
1712 SO2F2 Sulfuryl fluoride 1A1C2v
1713 SO2Cl2 Sulfuryl chloride 1A1C2v
1714 F3NO Nitrogen trifluoride oxide 1A1C3v
1715 F3PO Phosphoryl fluoride 1A1C3v
1716 Cl3PO Phosphoryl chloride 1A1C3v
1717 CF4 Carbon tetrafluoride 1A1Td
1718 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1719 SiF4 Silicon tetrafluoride 1A1Td
1720 CF2Cl2 difluorodichloromethane 1A1C2v
1721 TiF4 Titanium tetrafluoride 1A1Td
1722 CFCl3 Trichloromonofluoromethane 1A1C3v
1723 CF3Br Bromotrifluoromethane 1A1C3v
1724 GeF4 Germanium tetrafluoride 1A1Td
1725 CCl4 Carbon tetrachloride 1A1Td
1726 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1727 SiCl4 Silane, tetrachloro- 1A1Td
1728 CBrCl2F bromodichlorofluoromethane   
1729 CBrCl3 Methane, bromotrichloro- 1A1C3v
1730 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1731 GeCl4 Germanium Tetrachloride 1A1Td
1732 CBr2ClF dibromochlorofluoromethane   
1733 CBr2Cl2 dibromodichloromethane 1A1C2v
1734 CFBr3 fluorotribromomethane 1A1C3v
1735 CBr3Cl tribromochloromethane 1A1C3v
1736 CBr4 Carbon tetrabromide 1A1Td
1737 SiBr4 Silicon tetrabromide 1A1Td
1738 GeBr4 Germanium tetrabromide   
1739 ClOF3 Chlorine trifluoride oxide 1A'Cs
1740 SF4 Sulfur tetrafluoride 1A1C2v
1741 SeF4 Selenium tetrafluoride   
1742 SCl4 Sulfur tetrachloride   
1743 C2HF3 Trifluoroethylene 1A'Cs
1744 C2HF3+ Trifluoroethylene cation 2A"Cs
1745 CHClCCl2 Trichloroethylene 1A'Cs
1746 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1747 HClO4 perchloric acid 1ACs
1748 HSO3F Fluorosulfonic acid 1AC1
1749 CF3OH trifluoromethanol 1A'Cs
1750 CH2ClCCCl 1,3-dichloropropyne   
1751 CHCl2CCH 3,3-dichloropropyne   
1752 CHCl2CHO dichloroacetaldehyde 1AC1
1753 CHCl2CHO dichloroacetaldehyde   
1754 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1755 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1756 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1757 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1758 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1759 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1760 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1761 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1762 SiCl3CH3 methyltrichlorosilane 1A1C3v
1763 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1764 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1765 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1766 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1767 CH2FCH2CH2F 1,3-difluoropropane   
1768 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1769 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1770 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1771 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1772 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1773 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1774 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1775 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1776 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1777 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1778 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1779 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1780 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1781 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1782 C2H2N2O Furazan   
1783 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1784 NH3BF3 Amminetrifluoroboron 1A1C3v
1785 C6H2 hexatriyne 1ΣgD∞h
1786 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1787 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1788 C6H4 Benzyne 1A1C2v
1789 C6H5 phenyl 2A1C2v
1790 C6H5- phenyl anion 1A1C2v
1791 C6H6 Prismane   
1792 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1793 C6H6 2,4-Hexadiyne 1A1'D3h
1794 C6H6 Benzene 1A1gD6h
1795 C6H6 Benzvalene 1A1C2v
1796 C6H6 Dewar Benzene   
1797 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1798 C6H6 Trimethylenecycopropane 1A'D3h
1799 C6H7+ benzene, protonated 1A1C2v
1800 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1801 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1802 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1803 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1804 C6H8 1,4-Cyclohexadiene 1AgC2v
1805 C6H8 3-Methylenecyclopentene 1AC1
1806 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1807 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1808 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1809 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1810 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1811 C6H10 1,4-Hexadiene, (E)- 1AC1
1812 C6H10 1,4-Hexadiene, (Z)- 1AC1
1813 C6H10 1,5-Hexadiene 1AgC2
1814 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1815 C6H10 1-Hexyne 1A'Cs
1816 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1817 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1818 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1819 C6H10 2-Hexyne 1A'C1
1820 C6H10 3-Hexyne 1A1C2v
1821 C6H10 cyclohexene 1AC2
1822 C6H10 Cyclopentene, 1-methyl- 1AC1
1823 C6H10 Cyclopentene, 3-methyl- 1AC1
1824 C6H10 Cyclopentene, 4-methyl- 1AC1
1825 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1826 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1827 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1828 C6H12 (E)-2-Hexene 1A'Cs
1829 C6H12 (E)-2-Hexene 1AC1
1830 C6H12 (E)-3-methylpent-2-ene 1AC1
1831 C6H12 (E)-hex-3-ene 1AGCi
1832 C6H12 (Z)-3-methylpent-2-ene 1AC1
1833 C6H12 (Z)-hex-2-ene 1AC1
1834 C6H12 (Z)-hex-3-ene 1AC2
1835 C6H12 2,3-dimethylbut-1-ene 1A'C2
1836 C6H12 3-methylenepentane 1AC1
1837 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1838 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1839 C6H12 Cyclohexane 1Atwist boat
1840 C6H12 Cyclopentane, methyl- 1AC1
1841 C6H12 Ethylcyclobutane 1AC1
1842 C6H12 hex-1-ene 1A'Cs
1843 C6H14 Butane, 2,2-dimethyl- 1A'C1
1844 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1845 C6H14 Hexane 1AgC2h
1846 C6H14 Pentane, 2-methyl- 1AC1
1847 C6H14 Pentane, 3-methyl- 1A'Cs
1848 C4N2 2-Butynedinitrile 1ΣgD∞h
1849 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1850 C4H2N2 Fumaronitrile 1AgC2h
1851 C2H2N4 sym-tetrazine 1AgD2h
1852 C3H3N3 1,3,5-Triazine 1A1'D3h
1853 CH3N5 5-Aminotetrazole 1AC1
1854 C4H4N2 1,3-Diazine 1A1C2v
1855 C4H4N2 Pyrazine 1AgD2h
1856 C4H4N2 Pyridazine 1A1C2v
1857 C4H4N2 Succinonitrile 1AgC2h
1858 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1859 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1860 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1861 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1862 C5H5N Pyridine 1A1C2v
1863 B3N3H6 borazine 1A1'D3h
1864 C6H6 Fulvene 1A1C2v
1865 C5H6N+ Pyridinium 1A1C2v
1866 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1867 C5H7N (E)-2-Pentenenitrile 1A'Cs
1868 C5H7N (E)-3-Pentenenitrile 1AC1
1869 C5H7N (Z)-2-Pentenenitrile 1AC1
1870 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1871 C5H7N Cyclobutanecarbonitrile 1A'Cs
1872 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1873 C5H9N Butanenitrile, 2-methyl- 1AC1
1874 C5H9N Pentanenitrile 1A'Cs
1875 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1876 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1877 C5H11N Cyclopentanamine 1A'Cs
1878 C5H11N Piperidine 1A'NH axial
1879 C4H12N2 1,2-Butanediamine 1AC1
1880 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1881 Na2CO3 Sodium Carbonate 1A1C2v
1882 C2O4-- oxalate anion 1AgD2h
1883 C2O4-- oxalate anion 1A1D2d
1884 MgSO4 Magnesium Sulfate 1A1C2v
1885 N2O4 Dinitrogen tetroxide 1AgD2d
1886 C3H2O3 vinylene carbonate   
1887 C2H2O4 Oxalic Acid 1AgC2h
1888 C2H3NO3 Oxamic acid 1A'H in
1889 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1890 C2H4N2O2 Oxalamide 1AgC2h
1891 C2H4N2S2 Ethanedithioamide 1AGC2h
1892 C2H4CO3 Ethylene carbonate 1A1C2v
1893 C2H4CO3 Ethylene carbonate 1AC2
1894 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1895 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1896 C2H4O4 Formic acid dimer 1AGC2h
1897 C4H5NO 3-Methylisoxazole 1AC1
1898 C4H5NO Isoxazole, 5-methyl- 1AC1
1899 C4H5NS 4-Methylthiazole 1AC1
1900 C5H6O 2H-Pyran   
1901 C5H6O 2-methylfuran 1A'Cs
1902 C5H6O 3-Methylfuran 1A'Cs
1903 C5H6O Pentadienal   
1904 C5H6S Thiophene, 2-methyl- 1A'Cs
1905 C5H6S Thiophene, 3-methyl- 1A'Cs
1906 C4H6O2 γ–Butyrolactone 1AC1
1907 C4H6O2 2,3-Butanedione 1AgC2h
1908 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1909 C4H6O2 Crotonic Acid 1A'Cs
1910 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1911 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1912 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1913 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1914 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1915 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1916 C4H6OS Vinyl sulfoxide 1A'Cs
1917 CH6N4S Carbonothioic dihydrazide 1AC2
1918 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1919 C2H6N2O2 Dimethylnitroamine 1AC1
1920 C3H6O3 1,3,5-Trioxane 1A1C1
1921 C3H6S3 1,3,5-Trithiane 1A1C3v
1922 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1923 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1924 C4H7NO 2-Pyrrolidinone 1AC1
1925 C4H7NO Ethoxyacetonitrile 1A'Cs
1926 C4H7NO Methacrylamide 1AC1
1927 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1928 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1929 C3H7ONO Propyl nitrite 1A'Cs
1930 C3H7ONO Propyl nitrite 1AC1
1931 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1932 CH3CH(NH2)COOH Alanine 1AC1
1933 CH3NHCH2COOH Sarcosine 1AC1
1934 NH2CH2CH2COOH β–alanine 1AC1
1935 NH2COOC2H5 Urethane 1AC1
1936 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1937 C5H8O Cyclopentanone 1AC2
1938 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1939 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1940 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1941 NH2CONHC2H5 Urea, ethyl- 1AC1
1942 C4H8O2 1,3-Dioxane 1A'Cs
1943 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1944 C4H8O2 1,4-Dioxane 1AgC2h
1945 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1946 C4H8O2 Ethyl acetate 1A'Cs
1947 C4H8OS s-Ethyl thioacetate 1AC1
1948 C3H8O3 1,2,3-Propanetriol 1AC1
1949 C3H8O2S (Methylsulfonyl)ethane 1AC1
1950 C4H9NO Butanamide 1AC1
1951 C4H9NO Propanamide, 2-methyl- 1AC1
1952 C5H10O 2-Butanone, 3-methyl- 1AC1
1953 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1954 C5H10O 2-methylbutyraldehyde 1AC1
1955 C5H10O 2-Pentanone 1A'Cs
1956 C5H10O 3-Pentanone 1A1C2v
1957 C5H10O Cyclopentanol 1AC1
1958 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1959 C5H10O Pentanal 1A'C1
1960 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1961 C5H10S 3-Ethylthio-1-propene 1A'C1
1962 C5H10S Cyclopentanethiol 1AC1
1963 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1964 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1965 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1966 C4H10O2 1,3-Butanediol 1AC1
1967 C4H10O2 1,4-Butanediol 1AgC2h
1968 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1969 C4H10OS Diethyl sulfoxide 1AC1
1970 C4H10S2 1,4-Butanedithiol 1AgC2h
1971 C4H11NO Diethylhydroxylamine 1A'Cs
1972 C5H12O 1-Butanol, 2-methyl- 1AC1
1973 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1974 C5H12O 1-Pentanol 1A'Cs
1975 C5H12O 2-Butanol, 3-methyl- 1AC1
1976 C5H12O 3-Pentanol 1AC1
1977 C5H12O Propane, 1-ethoxy- 1A'Cs
1978 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1979 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1980 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1981 C5H12S 1-Pentanethiol 1A'C1
1982 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1983 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1984 C5H12S Butane, 1-(methylthio)- 1A'Cs
1985 C5H12S Ethyl propyl sulfide 1A'Cs
1986 C5H12S Propane, 2-(ethylthio)- 1A'C1
1987 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1988 C4F2 difluorobutadiyne   
1989 ClCOClCO Oxalyl chloride 1AGC2h
1990 CF3CN Acetonitrile, trifluoro- 1A1C3v
1991 B2Cl4 Diboron tetrachloride 1A1D2
1992 C2F4 Tetrafluoroethylene 1AgD2h
1993 C2ClF3 Ethene, chlorotrifluoro-   
1994 CF2CCl2 difluorodichloroethylene 1A1C2v
1995 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1996 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1997 C2Cl4 Tetrachloroethylene 1AgD2h
1998 C2Br4 tetrabromoethene   
1999 CF3OF Trifluoromethylhypofluorite 1A'Cs
2000 SiF5- silicon pentafluoride anion   
2001 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2002 PF5 Phosphorus pentafluoride 1A1'D3h
2003 AsF5 Arsenic pentafluoride 1A1'D3h
2004 PCl5 Phosphorus pentachloride 1A1'C4v
2005 SF5 Sulfur pentafluoride 2A1C4v
2006 SF5+ pentafluoro sulfur cation 1A1'D3h
2007 BrF5 bromine pentafluoride 1A1C4v
2008 ClF5 chlorinepentafluoride 1A1C4v
2009 CF3CHO trifluoroacetaldehyde 1A'Cs
2010 CCl3CHO trichloroacetaldehyde 1A'Cs
2011 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2012 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2013 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2014 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2015 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2016 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2017 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2018 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2019 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2020 CF3COOH trifluoroacetic acid 1A'Cs
2021 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2022 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2023 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2024 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2025 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2026 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2027 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2028 C5H11Cl Pentane, 1-chloro- 1A'Cs
2029 C4H8O2 Butanoic acid 1AC1
2030 C6H5CH2 benzyl radical 2B1Cs
2031 C7H7 cycloheptatrienyl radical 2A2C2v
2032 C7H7+ cycloheptatrienyl cation 1A1'D7h
2033 C6H5CH3 toluene 1A'Cs
2034 C7H8 Norbornadiene 1A1C2v
2035 C7H12 Norbornane 1A1C2v
2036 C7H14 cycloheptane 1AC2
2037 C7H16 2-methylhexane 1AC1
2038 C7H16 3-methylhexane 1AC1
2039 C7H16 heptane 1A1C2v
2040 CH(CN)3 tricyanomethane   
2041 HN=C=C(CN)2 Dicyanoketenimine   
2042 C6H5NH2 aniline 1A'Cs
2043 C6H13N cyclohexanamine 1AC1
2044 C6H15N triethylamine 1AC3
2045 N2O5 Dinitrogen pentoxide 1A'Cs
2046 N2O5 Dinitrogen pentoxide  C2
2047 C4H2O3 Maleic Anhydride 1A1C2v
2048 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2049 C5H4O2 furfural 1A'OCCO cis
2050 C5H4O2 furfural 1A'OCCO trans
2051 C6H5O phenoxy radical 2B1C2v
2052 C5H5NO 2(1H)-Pyridinone 1A'Cs
2053 C5H5NO 2(3H)-Pyridinone 1ACs
2054 C5H5NO 2(5H)-Pyridinone 1A'Cs
2055 C5H5NO 2-Pyridinol 1A'Cs
2056 C5H5NO 3(2H)-Pyridinone 1A'Cs
2057 C5H5NO 3(4H)-Pyridinone 1A'C1
2058 C5H5NO 3(6H)-Pyridinone 1A'Cs
2059 C5H5NO 3-Pyridinol 1A'Cs
2060 C5H5NO 4(1H)-Pryidinone 1A'Cs
2061 C5H5NO 4(3H)-Pryidinone 1A'Cs
2062 C5H5NO 4-Pyridinol 1A'Cs
2063 C6H5OH phenol 1A'Cs
2064 C6H6O 2,4-Cyclohexadienone 1ACs
2065 C6H6O 2,5-Cyclohexadienone 1A1C2v
2066 HO2CCHNH2CH2OH Serine 1AC1
2067 C5H8O2 Acetylacetone 1AC2
2068 C7H10 Norbornene   
2069 C6H10O cyclohexanone 1A'Cs
2070 C6H12O Oxepane   
2071 C3H7OC3H7 di-n-propyl ether 1A1C2v
2072 C3H7OC3H7 di-n-propyl ether 1AC2
2073 F2CCCF2 tetrafluoroallene   
2074 CF3COO- trifluoro acetate anion 1A'Cs
2075 PF6 Hexafluorophosphate neutral 2B2C2v
2076 PF6- Hexafluorophosphate ion 1A1GOh
2077 SF6 Sulfur Hexafluoride 1A1GOh
2078 SeF6 Selenium hexafluoride 1A1GOh
2079 SF5Cl sulfur chloropentafluoride 1A1C4v
2080 CF3CHF2 pentafluoroethane 1A'Cs
2081 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2082 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2083 C6H5F Fluorobenzene 1A1C2v
2084 C6H5Cl chlorobenzene 1A1C2v
2085 C6H5Br bromobenzene 1A1C2v
2086 C8H6 Calicene 1A1C2v
2087 C6H5CCH phenylacetylene 1A1C2v
2088 C8H6 benzocyclobutadiene 1A1C2v
2089 C8H6 Pentalene 1AgC2h
2090 C6H5CHCH2 Styrene 1A'Cs
2091 C8H8 cubane 1A1GOh
2092 C8H8 cyclooctatetraene 1A1D2d
2093 C6H5CH2CH3 Ethylbenzene 1A'Cs
2094 C8H14 Bicyclo[2.2.2]octane 1A1D3
2095 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2096 C8H18 Octane 1AGC2h
2097 C6H5CN phenyl cyanide 1A1C2v
2098 C6H12N2 Triethylenediamine 1A1'D3h
2099 C6H12N2 Triethylenediamine 1A1D3
2100 S4N4 Tetrasulfur tetranitride   
2101 S8 Octasulfur 1A1D4d
2102 C6H4O2 parabenzoquinone 1AgD2h
2103 C6H5CHO benzaldehyde 1A'Cs
2104 C6H5OCH3 Anisole 1A'Cs
2105 C5H9NO2 Proline 1AC1
2106 C6H12O2 Methyl pivalate 1AC1
2107 C6H12O2 Hexanoic acid 1A1Cs
2108 C4F4 tetrafluorcyclobutadiene 1AGC2h
2109 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2110 CF3CF2Cl pentafluorochloroethane 1A'Cs
2111 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2112 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2113 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2114 C2F6 hexafluoroethane 1A1gD3d
2115 C2Cl6 hexachloroethane 1A1gD3d
2116 C6H4F2 orthodifluorobenzene 1A1C2v
2117 C6H4F2 1,4-difluorobenzene 1AgD2h
2118 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2119 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2120 C6H4Cl2 1,4-dichlorobenzene   
2121 C6H5NO nitrosobenzene 1A'Cs
2122 C9H8 Indene 1A'Cs
2123 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2124 C9H12 n-propyl benzene 1A'Cs
2125 C(CN)4 tetracyanomethane 1A1Td
2126 C5H4N4 purine 1ACs
2127 C8H7N Indole 1A'Cs
2128 C3H3N3O3 cyanuric acid 1A1'D3h
2129 C6H5NO2 Nitrobenzene 1A1C2v
2130 C6H5COOH benzoic acid 1A'Cs
2131 CH3COC6H5 acetophenone 1AC1
2132 CH3COC6H5 acetophenone 1A'Cs
2133 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2134 C3F6 hexafluoropropene   
2135 C10H8 Azulene 1A1C2v
2136 C10H8 naphthalene 1AgD2h
2137 C10H10 bullvalene   
2138 C10H16 adamantane 1A1Td
2139 C6N4 Tetracyanoethylene 1AGD2h
2140 C6N4- tetracyanoethylene anion 2B2GD2h
2141 C10H22 Decane 1AGC2h
2142 C4F6 perfluorobutadiene 1AC2
2143 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2144 C3F8 perfluoropropane 1A1C2v
2145 Fe(C5H5)2 ferrocene 1A1'D5h
2146 B12H12-- Dodecahydrododecaborate(2-)   
2147 C12H8 biphenylene 1AgD2h
2148 C12H10 Heptalene 1AC2
2149 C6F6 hexafluorobenzene 1A1GD6h
2150 S2F10 disulphur decafluoride   
2151 C13H10 Fluorene   
2152 C14H14 Bibenzyl 1AC2
2153 C6H5COC6H5 benzophenone 1AC2
2154 C19H16 Triphenylmethane 1AC3
2155 C24H12 Coronene 1A1GD6h
2156 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 K Potassium atom k  
4 K- Potassium atom anion k-  
5 K+ Potassium atom cation k+  
6 Cu Copper atom cu  
7 Cu- Copper atom anion cu-  
8 Cu+ Copper atom cation cu+  
9 KH Potassium hydride kh  
10 KH+ Potassium hydrogen cation kh+  
11 Ca Calcium atom ca  
12 Ca- Calcium atom anion ca-  
13 Ca+ Calcium atom cation ca+  
14 Zn Zinc atom zn  
15 Zn- Zinc atom anion zn-  
16 Zn+ Zinc atom cation zn+  
17 CaH Calcium monohydride cah  
18 CaH+ Calcium monohydride cation cah+  
19 ZnH Zinc monohydride znh  
20 CaH2 Calcium Hydride cah2  
21 ZnH2 Zinc hydride znh2  
22 Ti- Titanium atom anion ti-  
23 Ti+ Titanium atom cation ti+  
24 Sn Tin atom sn  
25 Sn+ Tin cation sn+  
26 SnH4 Stannane snh4  
27 Sb Antimony atom sb  
28 SbH Antimony monohydride sbh  
29 SbH3 Stibine sbh3  
30 Cr Chromium atom cr  
31 Te Tellurium atom te  
32 Te+ Tellurium atom cation te+  
33 TeH Telluryl radical teh  
34 H2Te Hydrogen Telluride h2te  
35 Mn Manganese atom mn  
36 I Iodine atom iodine  
37 I- Iodine atom anion iodine-  
38 I+ Iodine atom cation iodine+  
39 HI Hydrogen iodide hi  
40 HI+ Hydrogen iodide cation hi+  
41 H2I+ Iodonium h2i+  
42 Fe Iron atom fe  
43 Xe Xenon atom xe  
44 XeH+ Xenon, protonated xeh+  
45 Co Cobalt atom cobalt  
46 Ni Nickel atom ni  
47 LiK Lithium Potassium lik  
48 NaK Sodium Potassium nak  
49 NaK+ Sodium Potassium diatomic cation nak+  
50 K2 Potassium diatomic k2  
51 Cu2 Copper diatomic cu2  
52 Ca2 Calcium diatomic ca2  
53 CaC Calcium monocarbide cac  
54 ZnCH2 Zinc methylene znch2  
55 CuCH3 monomethyl copper cuch3  
56 ZnCH3 Zinc monomethyl znch3  
57 TiN Titanium mononitride tin  
58 SbN Antimony nitride sbn  
59 KO Potassium monoxide ko  
60 KO+ Potassium monoxide cation ko+  
61 CuO Copper Monoxide cuo  
62 CaO Calcium monoxide cao  
63 CaS Calcium sulfide cas  
64 TeO Tellurium monoxide teo  
65 Te2 Tellurium diatomic te2  
66 KOH Potassium hydroxide koh  
67 CaOH Calcium monohydroxide caoh  
68 H5O2+ Dihydroxonium ion h5o2+  
69 KF Potassium Fluoride kf  
70 KCl Potassium Chloride kcl  
71 CuF Copper monofluoride cuf  
72 CuCl Copper monochloride cucl  
73 KBr Potassium Bromide kbr  
74 LiI Lithium Iodide lii  
75 NaI Sodium Iodide nai  
76 KI Potassium Iodide ki  
77 CaF Calcium monofluoride caf  
78 CaCl calcium monochloride cacl  
79 ZnF- Zinc monofluoride anion znf-  
80 ZnF+ Zinc monofluoride cation znf+  
81 ZnCl Zinc monochloride zncl  
82 CaBr Calcium monobromide cabr  
83 AlI Aluminum monoiodide ali  
84 CF- carbon monofluoride anion cf-  
85 SbF Antimony monofluoride sbf  
86 SbCl Antimony monochloride sbcl  
87 IO Iodine monoxide io  
88 IF Iodine monofluoride if  
89 ICl Iodine monochloride icl  
90 IBr Iodine monobromide ibr  
91 I2 Iodine diatomic i2  
92 I2+ Iodine diatomic cation i2+  
93 HOI Hypoiodous acid hoi  
94 FHF Hydrogen difluoride fhf  
95 CH3I methyl iodide ch3i  
96 SiH3I Silyl Iodide sih3i  
97 KCN Potassium cyanide kcn  
98 CuCN Copper cyanide cucn  
99 HCNN diazomethyl radical hcnn  
100 NH2BHNH2 diaminoborane nh2bhnh2  
101 NH2CH2NH3+ diaminoethane, protonated pdam  
102 SCTe Carbon sulfide Telluride scte  
103 TeO2 Tellurium Dioxide teo2  
104 CS2H+ Carbon disulfide, protonated cs2h+  
105 HNNO nitrosoazane hnno  
106 NH3CHO+ Formamide, N-Protonated nh3cho+  
107 ZnF2 Zinc difluoride znf2  
108 ICN Cyanogen iodide icn  
109 CaCl2 Calcium Chloride cacl2  
110 ZnCl2 Zinc dichloride zncl2  
111 CaBr2 Calcium dibromide cabr2  
112 CaF2 Calcium difluoride caf2  
113 INO Nitrosyl iodide ino  
114 I3- triiodide i3-  
115 CH2FI fluoroiodomethane ch2fi  
116 CH2ClI chloroiodomethane ch2cli  
117 CH2BrI bromoiodomethane ch2bri  
118 CH2I2 Diiodomethane ch2i2  
119 C2H3I Vinyl iodide c2h3i  
120 CH3SiFH2 fluoromethylsilane ch3sifh2  
121 C2H5I Ethyl iodide c2h5i  
122 XeF2 Xenon difluoride xef2  
123 B(CH3)3 trimethylborane bme3  
124 C3H7N Azetidine azet  
125 Li2O2 dilithium dioxide li2o2  
126 K2O2 dipotassium dioxide k2o2  
127 TeO3 Tellurium trioxide teo3  
128 C2H2CO cyclopropenone c2h2co  
129 HCCCHO 2-propynal hcccho  
130 C2H2O2+ Ethanedial cation c2h2o2+  
131 H2CS3 thiocarbonic acid h2cs3  
132 C2H6O2 1,2-Ethanediol ethdiol  
133 CH3OOCH3 dimethylperoxide dmp  
134 CH3COHCH3+ acetone, protonated acetoneh+  
135 Na2F2 Sodium Fluoride Dimer na2f2  
136 AlBr3 Aluminum Bromide albr3  
137 ClO3 Chlorine trioxide clo3  
138 BrO3- Bromate anion bro3-  
139 SbF3 Antimony Trifluoride sbf3  
140 SbCl3 Antimony Trichloride sbcl3  
141 AsBr3 Arsenic tribromide asbr3  
142 NI3 Nitrogen triiodide ni3  
143 PI3 Phosphorus triiodide pi3  
144 IF3 iodone trifluoride if3  
145 CHF2I difluoroiodomethane chf2i  
146 CHFClI fluorochloroiodomethane chfcli  
147 CHCl2I dichloroiodomethane chcl2i  
148 CHI3 Iodoform chi3  
149 C2H2Br2 1,1-dibromoethene c2h2br2  
150 CH2FCHO Fluoroacetaldehyde ch2fcho  
151 CH2CFCH3 2-fluoropropene 2fpro  
152 C3H9O+ trimethyl oxonium cation c3h9o+  
153 CH3CCCH2CH3 2-Pentyne 2pentyne  
154 C2H3N3 1H-1,2,4-Triazole c288880  
155 CH2CHCH2CN Allylcyanide ch2chch2cn  
156 C3H6N2 3-Aminopropionitrile c151188  
157 CaCO3 Calcium Carbonate caco3  
158 HSO4- bisulfate anion hso4-  
159 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
160 C4H4O+ Furan cation furan+  
161 C4H8O Furan, tetrahydro- thf  
162 C4H10O+ 1-Butanol cation butanol1+  
163 CCl4+ Carbon tetrachloride cation ccl4+  
164 CF3I trifluoroiodomethane cf3i  
165 CCl3I trichloroiodomethane ccl3i  
166 CFClBrI fluorochlorobromoiodomethane cfclbri  
167 CF2I2 difluorodiiodomethane cf2i2  
168 CCl2I2 dichlorodiiodomethane ccl2i2  
169 CBr3I tribromoiododmethane cbr3i  
170 CI4 tetraiodomethane ci4  
171 SiI4 silicon tetraiodide sii4  
172 CHClCCHCl 1,3-dichloroallene chclcchcl  
173 NH3BCl3 Amminetrichloroboron nh3bcl3  
174 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
175 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
176 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
177 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
178 C4H9F 1-fluorobutane butaf1  
179 CH3CHFCH2CH3 2-fluorobutane butaf2  
180 XeF4 Xenon tetrafluoride xef4  
181 C6H6 3,4-Dimethylenecyclobutene cb34m  
182 C6H6+ Benzene cation c6h6+  
183 C6H8 1,3-Cyclohexadiene cyhexadiene13  
184 C6H12 2,3-dimethyl-but-2-ene tmeet  
185 C5H5N E-2,4-pentadienenitrile bdcn  
186 Li2CO3 Lithium Carbonate li2co3  
187 C4H4O2 2(5H)-Furanone furanone  
188 C2H5NO3 Nitric acid, ethyl ester c625581  
189 C5H8O Methyl cyclopropyl ketone c765435  
190 C5H12O 2-Pentanol peol2  
191 C5H12O Butane, 1-methoxy- meobu  
192 C5H12S 2-Butanethiol, 2-methyl- c1679090  
193 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
194 B2F4 Diboron tetrafluoride b2f4  
195 C2F4+ Tetrafluoroethylene cation c2f4+  
196 C2FCl3 fluorotrichloroethene c2fcl3  
197 SbCl5 Antimony pentachloride sbcl5  
198 IF5 pentafluoroiodine if5  
199 C4H3ClO Furan, 2-chloro fur2cl  
200 C4H3ClO Furan,3-chloro fur3cl  
201 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
202 C7H8 cycloheptatriene cht  
203 C7H8 Quadricyclane qucy  
204 C6H7N 2-Methylpyridine mp  
205 C6H5SH Benzenethiol phsh  
206 C4H8O2S Sulfolane sulfolane  
207 CH(C2H3)3 trivinyl methane tvm  
208 C6H12O hexanal c6h12o  
209 CF3COF trifluoroacetyl fluoride cf3cof  
210 CF3COCl trifluoroacetyl chloride cf3cocl  
211 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
212 CCl3CHCl2 pentachloroethane ccl3chcl2  
213 CH3C6H4CH3 meta-xylene mxylene  
214 CH3C6H4CH3 paraxylene pxylene  
215 C8H16 cyclooctane cyclooct  
216 C4O4-- squarate dianion c4o4--  
217 C4H4N2O2 Uracil uracil  
218 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
219 IF7 Iodine heptafluoride if7  
220 C6H4F2 metadifluorobenzene mdfb  
221 C9H20 Nonane nonane  
222 C6H3F3 Benzene trifluoride 123 bzf3a  
223 C8H18O 1-Octanol octanol  
224 Fe(CO)5 Iron pentacarbonyl ipc  
225 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
226 C12H8 Acenaphthylene acenaph  
227 C12H10 biphenyl biphenyl  
228 C6H12O6 Inositol inositol  
229 C14H10 Anthracene anth  
230 C14H10 Phenanthrene phenanthrene  
231 C12H10N2 azobenzene azobenzene  
232 C16H10 Pyrene pyrene  
233 C18H12 Tetracene tetracene